2-(6-chloropyridin-3-yl)ethan-1-amine

• ChemBase ID: 238146
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1c(Cl)ccc(c1)CCN
• Canonical SMILES: NCCc1ccc(nc1)Cl
• InChI: InChI=1S/C7H9ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3-4,9H2
• InChIKey: DSJPCYWXUGROQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)ethanamine
• Synonyms: 2-(6-chloropyridin-3-yl)ethan-1-amine; 2-(6-chloropyridin-3-yl)ethanamine

Database IDs

• CAS Number: 54127-64-9
• MDL Number: MFCD08449285
• PubChem SID: 164294056
• PubChem CID: 20483490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.010331
• LogD (pH = 7.4): -1.2345436
• Log P: 0.9942249
• Molar Refractivity: 42.9956 cm^3
• Polarizability: 16.48563 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%; 97%; 98%