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

• ChemBase ID: 285792
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(C(c1cnccc1)N(C)C)O
• Canonical SMILES: CN(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-11(2)8(9(12)13)7-4-3-5-10-6-7/h3-6,8H,1-2H3,(H,12,13)
• InChIKey: XIHXVZRSQDQUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12064811
• PubChem SID: 180671323
• PubChem CID: 22713930

CALCULATED PROPERTIES

• Acid pKa: 0.98220384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3452725
• LogD (pH = 7.4): -2.3563735
• Log P: -2.3432972
• Molar Refractivity: 48.2737 cm^3
• Polarizability: 18.837503 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -2.07

Product Information

• Purity: 95%