2-amino-1-(pyridin-3-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 76269
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: n1cccc(c1)C(O)CN.Cl.Cl
• Canonical SMILES: NCC(c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c8-4-7(10)6-2-1-3-9-5-6;;/h1-3,5,7,10H,4,8H2;2*1H
• InChIKey: HSKINQDVRZGRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(pyridin-3-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-amino-1-(pyridin-3-yl)ethanol dihydrochloride
• Synonyms: 2-Hydroxy-3-pyridyl ethylamine dihydrochloride; 3-(2-Amino-1-hydroxyethyl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD09028161
• PubChem SID: 162041176
• PubChem CID: 17749877

CALCULATED PROPERTIES

• Acid pKa: 13.877001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6680422
• LogD (pH = 7.4): -2.3903506
• Log P: -0.7489931
• Molar Refractivity: 38.337 cm^3
• Polarizability: 15.249694 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant