2-amino-5,6,7,8-tetrahydroquinazolin-5-one hydrochloride

• ChemBase ID: 60749
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: c12c(nc(nc1)N)CCCC2=O.Cl
• Canonical SMILES: Nc1nc2CCCC(=O)c2cn1.Cl
• InChI: InChI=1S/C8H9N3O.ClH/c9-8-10-4-5-6(11-8)2-1-3-7(5)12;/h4H,1-3H2,(H2,9,10,11);1H
• InChIKey: DZLPJUAUGVLQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6,7,8-tetrahydroquinazolin-5-one hydrochloride
• IUPAC Traditional name: 2-amino-7,8-dihydro-6H-quinazolin-5-one hydrochloride
• Synonyms: 2-Amino-7,8-dihydroquinazolin-5(6H)-one hydrochloride

Database IDs

• CAS Number: 21599-36-0
• MDL Number: MFCD20526329
• PubChem SID: 162026490
• PubChem CID: 56777519

CALCULATED PROPERTIES

• Acid pKa: 15.48721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08125377
• LogD (pH = 7.4): 0.081388615
• Log P: 0.081390336
• Molar Refractivity: 45.2136 cm^3
• Polarizability: 16.394926 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false