(1S)-1-(pyridin-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 264820
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1c([C@@H](N)C)cccc1.Cl.Cl
• Canonical SMILES: C[C@@H](c1ccccn1)N.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c1-6(8)7-4-2-3-5-9-7;;/h2-6H,8H2,1H3;2*1H/t6-;;/m0../s1
• InChIKey: JNBVPGDYRRBINU-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(pyridin-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: (1S)-1-(pyridin-2-yl)ethanamine dihydrochloride
• Synonyms: (1S)-1-(pyridin-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD16039991
• PubChem SID: 164320730
• PubChem CID: 47002290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3010938
• LogD (pH = 7.4): -0.8411685
• Log P: 0.53157794
• Molar Refractivity: 36.3462 cm^3
• Polarizability: 14.650816 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%