3-amino-3,4-dihydroquinazolin-4-one

• ChemBase ID: 141733
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1ccc2c(c1)c(=O)n(cn2)N
• Canonical SMILES: Nn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C8H7N3O/c9-11-5-10-7-4-2-1-3-6(7)8(11)12/h1-5H,9H2
• InChIKey: XZRJWCFKYOZVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-aminoquinazolin-4-one
• Synonyms: 3-Amino-4(3H)-quinazolinone; 3-aminoquinazolin-4(3H)-one; 3-氨基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 14663-46-8
• MDL Number: MFCD01038386
• PubChem SID: 162235967; 24882706
• PubChem CID: 63125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.427277
• LogD (pH = 7.4): 0.42825365
• Log P: 0.4282661
• Molar Refractivity: 47.3835 cm^3
• Polarizability: 16.41521 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-213 °C(lit.)
• Hydrophobicity(logP): 1.296

Safety Information

• RTECS: VA2330000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H7N3O

DETAILS

Sigma Aldrich - 634980

Packaging
1 g in glass bottle