3-(phosphonomethyl)pyridine-2-carboxylic acid

• ChemBase ID: 3992
• Molecular Formular: C7H8NO5P
• Molecular Mass: 217.115881
• Monoisotopic Mass: 217.01400899
• SMILES: OC(=O)c1ncccc1CP(=O)(O)O
• Canonical SMILES: OC(=O)c1ncccc1CP(=O)(O)O
• InChI: InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
• InChIKey: ROSWJUKEABEPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phosphonomethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: C7H8NO5P
• Synonyms: 3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid

Database IDs

• PubChem SID: 160967427; 46507846
• PubChem CID: 1629

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.8984666
• LogD (pH = 7.4): -6.3686976
• Log P: -2.312275
• Molar Refractivity: 46.6417 cm^3
• Polarizability: 18.0634 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.7970671
• H Acceptors: 6
• H Donor: 3

ALOGPS 2.1

• Log P: -1.7
• LOG S: -1.26
• Solubility (Water): 1.19e+01 g/l

DETAILS

DrugBank - DB04406

Drug information: experimental