(quinazolin-4-yl)methanamine

• ChemBase ID: 804585
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: C(N)c1ncnc2ccccc12
• Canonical SMILES: NCc1ncnc2c1cccc2
• InChI: InChI=1S/C9H9N3/c10-5-9-7-3-1-2-4-8(7)11-6-12-9/h1-4,6H,5,10H2
• InChIKey: WIUFRBLLVHFSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinazolin-4-yl)methanamine
• IUPAC Traditional name: quinazolin-4-ylmethanamine
• Synonyms: QUINAZOLIN-4-YLMETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.188178
• LogD (pH = 7.4): -0.7108625
• Log P: 0.6323029
• Molar Refractivity: 46.7517 cm^3
• Polarizability: 19.475763 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%