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

• ChemBase ID: 268187
• Molecular Formular: C14H16Cl2N2O2
• Molecular Mass: 315.19504
• Monoisotopic Mass: 314.05888312
• SMILES: N(C(C(=O)O)c1cnccc1)Cc1ccccc1.Cl.Cl
• Canonical SMILES: OC(=O)C(c1cccnc1)NCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H14N2O2.2ClH/c17-14(18)13(12-7-4-8-15-10-12)16-9-11-5-2-1-3-6-11;;/h1-8,10,13,16H,9H2,(H,17,18);2*1H
• InChIKey: MELPSNSTYNYQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547738
• PubChem SID: 164324097
• PubChem CID: 47003246

CALCULATED PROPERTIES

• Acid pKa: 1.3920351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7436418
• LogD (pH = 7.4): -0.7574007
• Log P: -0.7427846
• Molar Refractivity: 67.5916 cm^3
• Polarizability: 26.575628 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%