2-(chloromethyl)-4-methylquinazoline

• ChemBase ID: 254458
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1c(c2c(nc1CCl)cccc2)C
• Canonical SMILES: ClCc1nc2ccccc2c(n1)C
• InChI: InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3
• InChIKey: UHCUBOJGMLASBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methylquinazoline
• IUPAC Traditional name: 2-(chloromethyl)-4-methylquinazoline
• Synonyms: 2-(chloromethyl)-4-methylquinazoline

Database IDs

• CAS Number: 109113-72-6
• MDL Number: MFCD09807547
• PubChem SID: 164310368
• PubChem CID: 241518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7204902
• LogD (pH = 7.4): 2.7206128
• Log P: 2.7206142
• Molar Refractivity: 52.7696 cm^3
• Polarizability: 21.47552 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%; 97%; 98%