N-methylquinazolin-4-amine

• ChemBase ID: 267570
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c12c(ncnc1cccc2)NC
• Canonical SMILES: CNc1ncnc2c1cccc2
• InChI: InChI=1S/C9H9N3/c1-10-9-7-4-2-3-5-8(7)11-6-12-9/h2-6H,1H3,(H,10,11,12)
• InChIKey: ALMFHIAFDWANJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylquinazolin-4-amine
• IUPAC Traditional name: N-methylquinazolin-4-amine
• Synonyms: N-methylquinazolin-4-amine

Database IDs

• MDL Number: MFCD12798228
• PubChem SID: 164323480
• PubChem CID: 252220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3973974
• LogD (pH = 7.4): 1.4909602
• Log P: 1.4922982
• Molar Refractivity: 49.3078 cm^3
• Polarizability: 19.061934 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%