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

• ChemBase ID: 3429
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: Nc1nc2ccccc2c(=O)[nH]1
• Canonical SMILES: Nc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
• InChIKey: SDTFBAXSPXZDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-aminoquinazolin-4(3h)-one; 2-aminoquinazoline-4-one
• Synonyms: 2-Aminoquinazolin-4(3h)-One; 2-amino-3,4-dihydroquinazolin-4-one; 2-AMINO-3H-QUINAZOLIN-4-ONE

Database IDs

• CAS Number: 20198-19-0
• MDL Number: MFCD00728650
• PubChem SID: 160966868; 46507248
• PubChem CID: 242831

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.045401584
• LogD (pH = 7.4): 0.4882196
• Log P: 0.49706164
• Molar Refractivity: 46.1887 cm^3
• Polarizability: 16.133604 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.06
• LOG S: -1.98
• Solubility (Water): 1.67e+00 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%; 98%

DETAILS

DrugBank - DB03780

Drug information: experimental