2-amino-1-(pyridin-2-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 241598
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: n1c(C(O)CN)cccc1.Cl.Cl
• Canonical SMILES: NCC(c1ccccn1)O.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c8-5-7(10)6-3-1-2-4-9-6;;/h1-4,7,10H,5,8H2;2*1H
• InChIKey: LMMBKRHVAWXTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09028160
• PubChem SID: 164297508
• PubChem CID: 53407563

CALCULATED PROPERTIES

• Acid pKa: 13.440792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4100766
• LogD (pH = 7.4): -2.0648599
• Log P: -0.515332
• Molar Refractivity: 37.8899 cm^3
• Polarizability: 15.250916 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.222

Product Information

• Purity: 95%