2-amino-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 60008
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [nH]1c(=O)c2c(nc1N)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2nc(N)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C10H11N3O3/c1-15-7-3-5-6(4-8(7)16-2)12-10(11)13-9(5)14/h3-4H,1-2H3,(H3,11,12,13,14)
• InChIKey: OEASVAKVZYHCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-amino-6,7-dimethoxy-3H-quinazolin-4-one
• Synonyms: 2-Amino-6,7-dimethoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 16175-67-0
• MDL Number: MFCD08458205
• PubChem SID: 162025749
• PubChem CID: 10822852

CALCULATED PROPERTIES

• Acid pKa: 11.433478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06825118
• LogD (pH = 7.4): 0.18027772
• Log P: 0.18171911
• Molar Refractivity: 59.1151 cm^3
• Polarizability: 21.230999 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%