(6-chloropyridin-3-yl)methanamine hydrochloride

• ChemBase ID: 270812
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: n1c(Cl)ccc(c1)CN.Cl
• Canonical SMILES: NCc1ccc(nc1)Cl.Cl
• InChI: InChI=1S/C6H7ClN2.ClH/c7-6-2-1-5(3-8)4-9-6;/h1-2,4H,3,8H2;1H
• InChIKey: KZFYOSHOWMDDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (6-chloropyridin-3-yl)methanamine hydrochloride
• Synonyms: (6-chloropyridin-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD17976995
• PubChem SID: 164326722
• PubChem CID: 17822804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.227972
• LogD (pH = 7.4): -1.0033908
• Log P: 0.70556366
• Molar Refractivity: 38.2406 cm^3
• Polarizability: 14.723129 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%