Unii-O3pen5V8WL
Grundinformationen
- CAS
133627-17-5- Standard-SMILES
CCN1c2ncccc2C(=O)Nc2c(C)ccnc21- InChIKey
HDVZWQWXAQRFKJ-UHFFFAOYSA-N- Summenformel
- C14H14N4O
- Durchschnittliche Molmasse
- 254,29 g/mol
- Monoisotopische Masse
- 254,11676107
Namen und Bezeichner
- Bevorzugter 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
- Englischer Name
- 5,11-dihydro-6H-11-ethyl-4-Methyl-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
- Summenformel
- C14H14N4O
- Molmasse
- 254.29
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
133627-17-5- PubChem CID
- 453331
- DTXSID
DTXSID20158254- ChEMBL
CHEMBL37628- UNII
- O3PEN5V8WL
- EC Number
- 642-346-0
- Nikkaji
- J420.599E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 58,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 348
Physikochemische Eigenschaften
- Schmelzpunkt
- 212 · 212-214℃ (1,2-dichloroethane )
- Siedepunkt
- 389.8 · 389.8±42.0 °C(Predicted)
- Dichte
- 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)
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2933997500
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralSkin Sens. 1STOT RE 2 Inhalation
Chemie und Industrie
Anwendungen
VerwendenBIRH 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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