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

• ChemBase ID: 256136
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12c(nc(nc1)N)CCCC2=O
• Canonical SMILES: Nc1nc2CCCC(=O)c2cn1
• InChI: InChI=1S/C8H9N3O/c9-8-10-4-5-6(11-8)2-1-3-7(5)12/h4H,1-3H2,(H2,9,10,11)
• InChIKey: ZXWJMLMXKMSYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21599-36-0
• MDL Number: MFCD00731537
• PubChem SID: 164312046
• PubChem CID: 5200220

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

Physical Property

• Hydrophobicity(logP): 0.07

Product Information

• Purity: 95%; 98%