2-methylquinazolin-4-amine

• ChemBase ID: 289156
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: Nc1c2ccccc2nc(C)n1
• Canonical SMILES: Cc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C9H9N3/c1-6-11-8-5-3-2-4-7(8)9(10)12-6/h2-5H,1H3,(H2,10,11,12)
• InChIKey: TUFODHJZPSTPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinazolin-4-amine
• IUPAC Traditional name: 2-methylquinazolin-4-amine
• Synonyms: 2-Methylquinazolin-4-amine

Database IDs

• CAS Number: 3440-46-8
• MDL Number: MFCD00234541
• PubChem SID: 180674687
• PubChem CID: 12682939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1846778
• LogD (pH = 7.4): 1.7719598
• Log P: 1.788368
• Molar Refractivity: 48.4388 cm^3
• Polarizability: 18.979315 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%