2-[phenyl(pyridin-3-ylmethyl)amino]acetic acid

• ChemBase ID: 276756
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: N(CC(=O)O)(Cc1cnccc1)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C14H14N2O2/c17-14(18)11-16(13-6-2-1-3-7-13)10-12-5-4-8-15-9-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: ZISJGPWJGIDDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[phenyl(pyridin-3-ylmethyl)amino]acetic acid
• IUPAC Traditional name: [phenyl(pyridin-3-ylmethyl)amino]acetic acid
• Synonyms: 2-[phenyl(pyridin-3-ylmethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12526074
• PubChem SID: 164332666
• PubChem CID: 53534801

CALCULATED PROPERTIES

• Acid pKa: 3.999737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6763796
• LogD (pH = 7.4): -0.9694801
• Log P: 1.2265925
• Molar Refractivity: 69.0269 cm^3
• Polarizability: 26.193731 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.997

Product Information

• Purity: 95%