1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 245711
• Molecular Formular: C9H16Cl2N2O
• Molecular Mass: 239.14214
• Monoisotopic Mass: 238.0639685
• SMILES: n1c(c(ccc1CN)C(O)C)C.Cl.Cl
• Canonical SMILES: NCc1ccc(c(n1)C)C(O)C.Cl.Cl
• InChI: InChI=1S/C9H14N2O.2ClH/c1-6-9(7(2)12)4-3-8(5-10)11-6;;/h3-4,7,12H,5,10H2,1-2H3;2*1H
• InChIKey: QNCSLGFDBAKXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethanol dihydrochloride
• Synonyms: 1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD23144127
• PubChem SID: 164301621
• PubChem CID: 71757777

CALCULATED PROPERTIES

• Acid pKa: 14.555107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9986486
• LogD (pH = 7.4): -1.4309372
• Log P: -0.25659087
• Molar Refractivity: 47.6785 cm^3
• Polarizability: 18.854185 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.683

Product Information

• Purity: 95%