2-[(carboxymethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 163769
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1cnc(c(c1)C(=O)O)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncccc1C(=O)O
• InChI: InChI=1S/C8H8N2O4/c11-6(12)4-10-7-5(8(13)14)2-1-3-9-7/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: MDSRHBADBKMQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(carboxymethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(Carboxymethyl)amino]-3-pyridinecarboxylic Acid; 2-(Carboxymethylamino) Nicotinic Acid

Database IDs

• CAS Number: 1057318-86-1
• PubChem SID: 162257904
• PubChem CID: 59593329

CALCULATED PROPERTIES

• Acid pKa: 2.363156
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4033084
• LogD (pH = 7.4): -5.214798
• Log P: -1.2129555
• Molar Refractivity: 47.7492 cm^3
• Polarizability: 17.276024 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid