2-(aminomethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 37564
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)CN
• Canonical SMILES: NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H9N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5,10H2,(H,11,12,13)
• InChIKey: BRVSYHWZXIPJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(aminomethyl)-3H-quinazolin-4-one
• Synonyms: 2-(Aminomethyl)quinazolin-4(3H)-one

Database IDs

• CAS Number: 437998-08-8
• MDL Number: MFCD20502497; MFCD01548396
• PubChem SID: 161000871
• PubChem CID: 2386054

CALCULATED PROPERTIES

• Acid pKa: 9.70001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3834467
• LogD (pH = 7.4): -0.7075277
• Log P: -0.2702444
• Molar Refractivity: 50.7496 cm^3
• Polarizability: 18.35065 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%