CAS 14663-46-8 3-Amino-4(3H)-quinazolinone (HCID 63125)

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Basic information

CAS: 14663-46-8
Standard SMILES: Nn1cnc2ccccc2c1=O
InChIKey: XZRJWCFKYOZVIH-UHFFFAOYSA-N
Molecular formula: C8H7N3O
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.05891184

Names & identifiers

Preferred name: 3-Amino-4(3H)-quinazolinone
IUPAC: 3-aminoquinazolin-4-one
English name: 3-Amino-4(3H)-quinazolinone 97
Molecular formula: C8H7N3O
Molecular weight: 161.16

Names & synonyms

14663-46-83-Amino-4(3H)-quinazolinone4(3H)-Quinazolinone, 3-amino-NSC 113673BRN 0131407DTXSID201634245-24-03-00046 (Beilstein Handbook Reference)RefChem:276429DTXCID4085915621-069-93-aminoquinazolin-4(3H)-one3-aminoquinazolin-4-one

Show more names

3-amino-4(3h)-quinazolinon3-Amino-4(3H)-quinazolinone 973-Amino-3,4-dihydroquinazoline-4-one

3-amino-3,4-dihydroquinazolin-4-one4(3H)-Quinazolinone,3-amino-MFCD010383863-AMINO-4(3H)-QUINAZOLINONE 97NSC113673NSC-113673CS-0222566EN300-11169

Database identifiers

CAS: 14663-46-8
PubChem CID: 63125
DTXSID: DTXSID20163424
EC Number: 621-069-9
Nikkaji: J73.029G

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 209 · 209-213 °C (lit.)
form: solid
InChI: 1S/C8H7N3O/c9-11-5-10-7-4-2-1-3-6(7)8(11)12/h1-5H,9H2
InChIKey: XZRJWCFKYOZVIH-UHFFFAOYSA-N
SMILES: NN1C=Nc2ccccc2C1=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
RTECS: 2330000 · VA2330000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: VA2330000
Toxicity: rat,LD50,intraperitoneal,300mg/kg (300mg/kg),Chimica Therapeutica. Vol. 2, Pg. 202, 1967.
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses3-Amino-4(3H)-quinazolinone was used in the study of anticonvulsant activity and neurotoxicity of 2-alkyl-3-amino-4(3H)quinazolinones in mice.