2-(methylamino)-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 310475
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(C(c1cnccc1)NC)O
• Canonical SMILES: CNC(c1cccnc1)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-9-7(8(11)12)6-3-2-4-10-5-6/h2-5,7,9H,1H3,(H,11,12)
• InChIKey: WGPJCOKTSWFSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115200-98-1
• MDL Number: MFCD05864551

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.4722393
• Log P: -2.4681005
• Molar Refractivity: 42.979 cm^3
• Polarizability: 17.002779 Å^3
• Polar Surface Area: 62.22 Å^2
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.469213