(2-chloropyridin-4-yl)methanamine hydrochloride

• ChemBase ID: 290028
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: NCc1cc(Cl)ncc1.Cl
• Canonical SMILES: NCc1ccnc(c1)Cl.Cl
• InChI: InChI=1S/C6H7ClN2.ClH/c7-6-3-5(4-8)1-2-9-6;/h1-3H,4,8H2;1H
• InChIKey: BWSUKLOBJGMGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyridin-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (2-chloropyridin-4-yl)methanamine hydrochloride
• Synonyms: (2-Chloropyridin-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 916210-98-5
• PubChem SID: 180675559
• PubChem CID: 66570668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2374303
• LogD (pH = 7.4): -1.0484248
• Log P: 0.70556366
• Molar Refractivity: 38.2406 cm^3
• Polarizability: 14.723449 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%