C17H17N5O5 Adenosine, N-Benzoyl- (7ci, 9ci, ACI) H333, H303, H302
| Sifat fisik utama | Nilai | Kondisi |
| Berat molekul | 371.35 | - |
| Leluh Titik (Eksperimental) | 152 ° C. | - |
| Kepadatan (diprediksi) | 1,70 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| pKa (diprediksi) | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik O = C (NC1 = NC = NC2 = C1N = CN2C3OC (CO) C (O) C3O) C = 4C = CC = CC4
Senyum isomerik o [c@h] 1 [c@h] (n2c = 3c (n = c2) = c (nc (= o) c4 = cc = cc = c4) n = cn3) o [c@h] (co) [c@h] 1o
Inci
Inci = 1S/C17H17N5O5/C23-6-10-12 (24) 13 (25) 17 (27-10) 22-8-20-11-14 (18-7-19-15 23-25H, 6H2, (h, 18,19,21,26)/t10-, 12-, 13-, 17-/m1/s1
Kunci Inchi
Nzdwtkfdauoodaa-cnemsgbdsa-n
3 nama lain untuk zat ini
Benzamide, n- (9-β-d-ribofuranosyl-9h-purin-6-yl)-(8ci); N-benzoyladenosine (ACI); N6-benzoyladenosine
| Properti tersedia |
| Panas |
Panas
| Milik | Nilai | Kondisi | Sumber |
| Titik lebur | 152 ° C. | (1) IC | |
(1) Gopalakrishnan, Vidhya; Prosiding - Akademi Ilmu Pengetahuan India, Ilmu Kimia, (1989), 101 (5), 401-13, Caplus
Spektrum tersedia
1H nmr
13C NMR
Hetero NMR
IR
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait struktur |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.83 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.56 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.67 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.68 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.65 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 2.37 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.16 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 12.6 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 48.2 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 67.3 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 70.1 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 70.3 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 69.5 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 62.2 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 30.5 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 5.54 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 1.22 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 0.12 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 0,70 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 0.85 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 0.86 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 0.87 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 0.86 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 0.81 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 0,50 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | -0.24 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | -0.89 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 0,868 ± 0,577 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 0,037 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0.22 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,056 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,041 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,041 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,037 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,041 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,045 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,089 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,48 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.2 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan massal | 0,041 g/l | PH 5.93 Air yang Tidak Terbuka; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 1,0 x 10-4 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5,8 x 10-4 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,5 x 10-4 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,0 x 10-4 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,2 x 10-4 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.4 x 10-4 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,3 x 10-3 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.0 x 10-3 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/L | PH 5.93 Air yang Tidak Terbuka; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 371.35 | ||
| PKA | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | 1,39 ± 0,10 | Paling Basa Temp: 25 ° C | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,70 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Volume molar | 217,3 ± 7,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Ikatan yang dapat diputar secara bebas | 6 | (1) ACD | |
| H akseptor | 10 | (1) ACD | |
| H donor | 4 | (1) ACD | |
| H donor/jumlah akseptor | 14 | (1) ACD | |
| logp | 0,868 ± 0,577 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 371.35 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Terkait struktur
| Milik | Nilai | Kondisi | Sumber |
| Area Permukaan Kutub | 143 A2 | (1) ACD | |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
13C NMR
| Kode | Pernyataan Bahaya | Sumber |
| H333 | Mungkin berbahaya jika dihirup | Ahli dikuratori |
| H303 | Mungkin berbahaya jika tertelan | Ahli dikuratori |
| H302 | Berbahaya jika tertelan | Klasifikasi & Pelabelan Klasifikasi Kimia Eropa - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Umum, Badan Kimia Eropa (ECHA) Klasifikasi & Pelabelan Inventarisasi - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Serius |
Daftar Pengaturan: Jangkauan, TCSI
Informasi Bisnis Rahasia: Publik
| Sinonim Pengatur | ||
| Adenosine, n-benzoyl- | Jangkauan, tcsi | - |
| N- {9-[(2r, 3r, 4s, 5r) -3,4-dihydroxy-5- (hydroxymethyl) oxolan-2-yl] -9h-purin-6-yl} benzamide | MENCAPAI | - |
| N6-benzoyladenosine | MENCAPAI | - |
Rincian oleh Negara/Internasional & Daftar Informasi Negara/Wilayah Tersedia
Ringkasan Uni Eropa
Status inventaris pada daftar zat terdaftar
https://echa.europa.eu/substance-information/-/substanceInfo/100.132.658
Nomor Daftar Pengaturan EC No.: 610-251-3
Ringkasan Taiwan
Status inventaris pada pemerintah Tcsi Taiwan Ga
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