4-(2-amino-2-carboxyethyl)pyridine-2-carboxylic acid

• ChemBase ID: 52717
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1cnc(cc1CC(N)C(=O)O)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C9H10N2O4/c10-6(8(12)13)3-5-1-2-11-7(4-5)9(14)15/h1-2,4,6H,3,10H2,(H,12,13)(H,14,15)
• InChIKey: USFHLIQFEUPHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-2-carboxyethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(2-amino-2-carboxyethyl)pyridine-2-carboxylic acid
• Synonyms: 3-(4-(2-Carboxy)-pyridyl)-L-alanine

Database IDs

• CAS Number: 112055-80-8
• MDL Number: MFCD16657015
• PubChem SID: 162057480
• PubChem CID: 13817912

CALCULATED PROPERTIES

• Acid pKa: 0.52811706
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.809867
• LogD (pH = 7.4): -5.7209597
• Log P: -4.680153
• Molar Refractivity: 49.8436 cm^3
• Polarizability: 19.446215 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%