3-Amino-2-phenyl-4(3H)-quinazolinone

HCID 722876

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Basic information

CAS: 1904-60-5
Standard SMILES: Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: YKBACEIGOHYXAC-UHFFFAOYSA-N
Molecular formula: C14H11N3O
Average molar mass: 237.26 g/mol
Monoisotopic mass: 237.09021197

Names & identifiers

Preferred name: 3-Amino-2-phenyl-4(3H)-quinazolinone
IUPAC: 3-amino-2-phenylquinazolin-4-one
English name: 3-Amino-2-phenyl-4(3H)-quinazolinone
Molecular formula: C14H11N3O
Molecular weight: 237.26

Names & synonyms

3-Amino-2-phenyl-4(3H)-quinazolinone4(3H)-Quinazolinone, 3-amino-2-phenyl-DTXSID90172523RefChem:276380DTXCID3095014622-629-51904-60-53-amino-2-phenylquinazolin-4(3H)-one3-amino-2-phenylquinazolin-4-one3-Amino-2-phenyl-3,4-dihydroquinazolin-4-oneMFCD004472073-amino-2-phenyl-quinazolin-4-one

Show more names

3-Amino-2-phenyl-4(3H)-quinazolinone 97%3-amino-2-phenylquinazolin-4-one(1904-60-5)

3-amino-2-phenyl-3-hydroquinazolin-4-one3-Amino-2-phenyl-3H-quinazolin-4-oneTimTec1_001089Oprea1_696399Oprea1_710257MLS000708502SCHEMBL3751629CHEMBL1164861

Database identifiers

CAS: 1904-60-5
PubChem CID: 722876
DTXSID: DTXSID90172523
ChEMBL: CHEMBL1164861
EC Number: 622-629-5
Nikkaji: J839.387G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 360

Experimental & physicochemical properties

Solubility>35.6 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 176 · 176-179 °C(lit.)
Boiling point: 434.5 · 434.5±28.0 °C(Predicted)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
pka: -1.65 · -1.65±0.20(Predicted)
form: solid
InChI: 1S/C14H11N3O/c15-17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14(17)18/h1-9H,15H2
InChIKey: YKBACEIGOHYXAC-UHFFFAOYSA-N
SMILES: NN1C(=O)c2ccccc2N=C1c3ccccc3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
RTECS: 7084000 · DB7084000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.