2-(chloromethyl)quinazolin-4-amine

• ChemBase ID: 252003
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1c(c2c(nc1CCl)cccc2)N
• Canonical SMILES: ClCc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C9H8ClN3/c10-5-8-12-7-4-2-1-3-6(7)9(11)13-8/h1-4H,5H2,(H2,11,12,13)
• InChIKey: MOJZKOQRWCHOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07762629
• PubChem SID: 164307913
• PubChem CID: 8934577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3508766
• LogD (pH = 7.4): 2.3653607
• Log P: 2.3655486
• Molar Refractivity: 53.192 cm^3
• Polarizability: 20.838 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%