6-[(methoxycarbonyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 244403
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: N(C(=O)OC)c1ncc(C(=O)O)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H8N2O4/c1-14-8(13)10-6-3-2-5(4-9-6)7(11)12/h2-4H,1H3,(H,11,12)(H,9,10,13)
• InChIKey: JAMRGZUPQSWOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(methoxycarbonyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(methoxycarbonyl)amino]pyridine-3-carboxylic acid
• Synonyms: 6-[(methoxycarbonyl)amino]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD14623612
• PubChem SID: 164300313
• PubChem CID: 58375521

CALCULATED PROPERTIES

• Acid pKa: 3.7660885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89904755
• LogD (pH = 7.4): -2.4256194
• Log P: 0.74489623
• Molar Refractivity: 47.9574 cm^3
• Polarizability: 17.493523 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%