2-[methyl(pyridin-4-yl)amino]acetic acid

• ChemBase ID: 277324
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N(CC(=O)O)(c1ccncc1)C
• Canonical SMILES: CN(c1ccncc1)CC(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-10(6-8(11)12)7-2-4-9-5-3-7/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: NLRLIMZSJXISGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-4-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(pyridin-4-yl)amino]acetic acid
• Synonyms: 2-[methyl(pyridin-4-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD09945492
• PubChem SID: 164333234
• PubChem CID: 24706044

CALCULATED PROPERTIES

• Acid pKa: 3.734988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86825526
• LogD (pH = 7.4): -0.891778
• Log P: -0.87222075
• Molar Refractivity: 44.4143 cm^3
• Polarizability: 16.63139 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%