(1S)-1-(pyridin-3-yl)ethan-1-amine

• ChemBase ID: 797914
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: [C@@H](C)(N)c1cnccc1
• Canonical SMILES: C[C@@H](c1cccnc1)N
• InChI: InChI=1S/C7H10N2/c1-6(8)7-3-2-4-9-5-7/h2-6H,8H2,1H3/t6-/m0/s1
• InChIKey: IQVQNBXPYJGNEA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(pyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(pyridin-3-yl)ethanamine
• Synonyms: (S)-1-(pyridin-3-yl)ethanamine; (1S)-1-(3-PYRIDYL)ETHYLAMINE

Database IDs

• CAS Number: 27854-93-9; 137642-06-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6807284
• LogD (pH = 7.4): -1.6611396
• Log P: 0.29791686
• Molar Refractivity: 36.7933 cm^3
• Polarizability: 14.649884 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 97%; 98%