3-(chloromethyl)pyridin-4-amine

• ChemBase ID: 810660
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: n1cc(c(cc1)N)CCl
• Canonical SMILES: ClCc1cnccc1N
• InChI: InChI=1S/C6H7ClN2/c7-3-5-4-9-2-1-6(5)8/h1-2,4H,3H2,(H2,8,9)
• InChIKey: WRBKSDSJMBTFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridin-4-amine
• IUPAC Traditional name: 3-(chloromethyl)pyridin-4-amine
• Synonyms: 4-AMINO-3-CHLOROMETHYLPYRIDINE

Database IDs

• CAS Number: 887584-31-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46894032
• LogD (pH = 7.4): -0.315603
• Log P: 0.51388955
• Molar Refractivity: 38.4684 cm^3
• Polarizability: 14.235412 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%