2-amino-2-(pyridin-3-yl)acetic acid dihydrochloride

• ChemBase ID: 263076
• Molecular Formular: C7H10Cl2N2O2
• Molecular Mass: 225.0725
• Monoisotopic Mass: 224.01193293
• SMILES: C(=O)(C(c1cnccc1)N)O.Cl.Cl
• Canonical SMILES: OC(=O)C(c1cccnc1)N.Cl.Cl
• InChI: InChI=1S/C7H8N2O2.2ClH/c8-6(7(10)11)5-2-1-3-9-4-5;;/h1-4,6H,8H2,(H,10,11);2*1H
• InChIKey: UGQUXFNSOLCQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(pyridin-3-yl)acetic acid dihydrochloride
• IUPAC Traditional name: amino(pyridin-3-yl)acetic acid dihydrochloride
• Synonyms: 2-amino-2-(pyridin-3-yl)acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD13586128
• PubChem SID: 164318986
• PubChem CID: 20498193

CALCULATED PROPERTIES

• Acid pKa: 1.4429586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.69299
• LogD (pH = 7.4): -2.7191427
• Log P: -2.6923592
• Molar Refractivity: 38.2044 cm^3
• Polarizability: 15.170512 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -3.192

Product Information

• Purity: 95%