(4-chloropyridin-2-yl)methanamine

• ChemBase ID: 67843
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1(cc(ccn1)Cl)CN
• Canonical SMILES: NCc1cc(Cl)ccn1
• InChI: InChI=1S/C6H7ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H,4,8H2
• InChIKey: FZCYDUZIHRNWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyridin-2-yl)methanamine
• IUPAC Traditional name: (4-chloropyridin-2-yl)methanamine
• Synonyms: 4-Chloro-2-pyridinemethanamine; (4-chloropyridin-2-yl)methanamine

Database IDs

• CAS Number: 180748-30-5
• MDL Number: MFCD07374904
• PubChem SID: 162033578
• PubChem CID: 22727148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1045933
• LogD (pH = 7.4): -0.4870531
• Log P: 0.5668584
• Molar Refractivity: 36.6571 cm^3
• Polarizability: 14.665507 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%