Unii-O3pen5V8WL

HCID 453331CAS 133627-17-5

基本情報

標準SMILES: CCN1c2ncccc2C(=O)Nc2c(C)ccnc21
InChIKey: HDVZWQWXAQRFKJ-UHFFFAOYSA-N
分子式: C14H14N4O
平均分子量: 254.29 g/mol
単同位体質量: 254.11676107

名称と識別子

優先名称: Unii-O3pen5V8WL
IUPAC: 2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
英語名: 5,11-dihydro-6H-11-ethyl-4-Methyl-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
分子式: C14H14N4O
分子量: 254.29

名称と別名

133627-17-5UNII-O3PEN5V8WLBIRH 414BIRH-414Nevirapine EP Impurity AO3PEN5V8WL2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-oneCHEMBL37628N11-Ethyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one11-ethyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-oneN11-Ethyl-4-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-oneDipyridodiazepinone deriv. 2

名称をさらに表示

Nevirapine Related CoMpound ABIRH 414 BSNevirapine USP Related Compound A11-Ethyl-4-methyl-5,11-dihydro-6H-dNevirapine Related Compound A (15 mg)Nevirapine EP Impurity A/ Nevirapine Related Compound A11-Ethyl-5H-dipyrido[3,2-b:2'',3''-e][1,4]diazepin-6(11H)-one11-ethyl-4-methyl-5H-dipyrido[2,3-e:2',3'-f][1,4]diazepin-6-one

11-Ethyl-4-methyl-5,11-dihydro-6H-dipyrido [3,2-b:2',3'-e][1,4]diazepin-6-oneNevirapine Anhydrous Imp. A (EP); Nevirapine USP Related Compound A; Nevirapine USP RC A; 11-Ethyl-4-methyl-5,11-dihydro-6H-dipyrido [3,2-b:2',3'-e][1,4]diazepin-6-one; Nevirapine Related Compound A; Nevirapine Impurity ABIRH-414 BSBDBM1517SCHEMBL8300618DTXSID20158254NEVIRAPINE IMPURITY A [EP IMPURITY]11-DESCYCLOPROPYL-11-ETHYLNEVIRAPINE

データベース識別子

CAS: 133627-17-5
PubChem CID: 453331
DTXSID: DTXSID20158254
ChEMBL: CHEMBL37628
UNII: O3PEN5V8WL
EC Number: 642-346-0
Nikkaji: J420.599E

物性

構造計算による物性

XLogP: 1.8
極性表面積: 58.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 19
形式電荷: 0
複雑度: 348

物理化学的性質

融点: 212 · 212-214℃ (1,2-dichloroethane )
沸点: 389.8 · 389.8±42.0 °C(Predicted)
比重(密度): 1.224 · 1.224±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-30°C
酸解離定数(Pka): 12.05 · 12.05±0.20(Predicted)
主な用途: 医薬品（低分子化合物）
InChI: 1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKey: HDVZWQWXAQRFKJ-UHFFFAOYSA-N

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P270, P272, P280, P301+P316, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (50%)

安全データ

wgk: WGK 3
hs_code: 2933997500
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1STOT RE 2 Inhalation
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用BIRH 414 is an derivative of 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine, a highly potent inhibitor of wild-type human immunodeficiency virus type 1. BIRH 414 was also shown to exhibit binding affinity towards HIV-1 reverse transcriptase enzyme. This is also an impurity found in Nevirapine (N391275).

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