2-[(4-methylpyridin-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 277180
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: c1(nccc(c1)C)NCCO.Cl
• Canonical SMILES: Cc1cc(NCCO)ncc1.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c1-7-2-3-9-8(6-7)10-4-5-11;/h2-3,6,11H,4-5H2,1H3,(H,9,10);1H
• InChIKey: CCVDCYBOOLDRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpyridin-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(4-methylpyridin-2-yl)amino]ethanol hydrochloride
• Synonyms: 2-[(4-methylpyridin-2-yl)amino]ethanol hydrochloride

Database IDs

• MDL Number: MFCD19686349
• PubChem SID: 164333090
• PubChem CID: 53613700

CALCULATED PROPERTIES

• Acid pKa: 15.585776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70805246
• LogD (pH = 7.4): 0.35693488
• Log P: 0.6461284
• Molar Refractivity: 45.7419 cm^3
• Polarizability: 16.633947 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.0050

Product Information

• Purity: 95%