2-amino-1-(pyridin-4-yl)propan-1-ol dihydrochloride

• ChemBase ID: 269576
• Molecular Formular: C8H14Cl2N2O
• Molecular Mass: 225.11556
• Monoisotopic Mass: 224.04831844
• SMILES: C(c1ccncc1)(C(N)C)O.Cl.Cl
• Canonical SMILES: OC(c1ccncc1)C(N)C.Cl.Cl
• InChI: InChI=1S/C8H12N2O.2ClH/c1-6(9)8(11)7-2-4-10-5-3-7;;/h2-6,8,11H,9H2,1H3;2*1H
• InChIKey: DDJSJVWUKJYAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(pyridin-4-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: 2-amino-1-(pyridin-4-yl)propan-1-ol dihydrochloride
• Synonyms: 2-amino-1-(pyridin-4-yl)propan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD16990666
• PubChem SID: 164325486
• PubChem CID: 50988296

CALCULATED PROPERTIES

• Acid pKa: 13.742958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3916137
• LogD (pH = 7.4): -2.231435
• Log P: -0.33241808
• Molar Refractivity: 42.7558 cm^3
• Polarizability: 17.091255 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.913

Product Information

• Purity: 95%