Unii-O3pen5V8WL

HCID 453331
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Basic information

CAS
133627-17-5
Standard SMILES
CCN1c2ncccc2C(=O)Nc2c(C)ccnc21
InChIKey
HDVZWQWXAQRFKJ-UHFFFAOYSA-N
Molecular formula
C14H14N4O
Average molar mass
254.29 g/mol
Monoisotopic mass
254.11676107

Names & identifiers

Preferred name
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
English name
5,11-dihydro-6H-11-ethyl-4-Methyl-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
Molecular formula
C14H14N4O
Molecular weight
254.29

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
58.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
19

Physicochemical properties

Melting point
212 · 212-214℃ (1,2-dichloroethane )
Boiling point
389.8 · 389.8±42.0 °C(Predicted)
Density
1.224 · 1.224±0.06 g/cm3(Predicted)
storage temp.
2 · 2-30°C
pka
12.05 · 12.05±0.20(Predicted)
Major Application
pharmaceutical (small molecule)

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

wgk
WGK 3
hs_code
2933997500
Signal word
Danger
Symbol(GHS)
GHS06,GHS08
Storage Class
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs
Liver

Chemistry & industry

Applications · 1 item

UsesBIRH 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).

Suppliers18 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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