(1S)-1-(pyridin-2-yl)ethan-1-ol hydrochloride

• ChemBase ID: 244198
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: n1c([C@@H](O)C)cccc1.Cl
• Canonical SMILES: C[C@@H](c1ccccn1)O.Cl
• InChI: InChI=1S/C7H9NO.ClH/c1-6(9)7-4-2-3-5-8-7;/h2-6,9H,1H3;1H/t6-;/m0./s1
• InChIKey: HUTBDNKGZIFQGD-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(pyridin-2-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: (1S)-1-(pyridin-2-yl)ethanol hydrochloride
• Synonyms: (1S)-1-(pyridin-2-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22628477
• PubChem SID: 164300108
• PubChem CID: 71757448

CALCULATED PROPERTIES

• Acid pKa: 14.08754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5874003
• LogD (pH = 7.4): 0.637775
• Log P: 0.63845974
• Molar Refractivity: 34.6887 cm^3
• Polarizability: 13.724094 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.084

Product Information

• Purity: 95%