4-aminoquinazoline-7-carboxamide

• ChemBase ID: 282257
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: c12c(cc(C(=O)N)cc2)ncnc1N
• Canonical SMILES: NC(=O)c1ccc2c(c1)ncnc2N
• InChI: InChI=1S/C9H8N4O/c10-8-6-2-1-5(9(11)14)3-7(6)12-4-13-8/h1-4H,(H2,11,14)(H2,10,12,13)
• InChIKey: ZFBUDRGWFJDYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoquinazoline-7-carboxamide
• IUPAC Traditional name: 4-aminoquinazoline-7-carboxamide
• Synonyms: 4-aminoquinazoline-7-carboxamide

Database IDs

• MDL Number: MFCD17480531
• PubChem SID: 180667788
• PubChem CID: 22394329

CALCULATED PROPERTIES

• Acid pKa: 14.121032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03655763
• LogD (pH = 7.4): 0.041175283
• Log P: 0.041234408
• Molar Refractivity: 52.8928 cm^3
• Polarizability: 20.017467 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 359 - 361°C
• Hydrophobicity(logP): 0.159

Product Information

• Purity: 95%