{[(5-chloropyridin-2-yl)amino](phosphono)methyl}phosphonic acid

• ChemBase ID: 3306
• Molecular Formular: C6H9ClN2O6P2
• Molecular Mass: 302.545982
• Monoisotopic Mass: 301.96243696
• SMILES: OP(=O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
• Canonical SMILES: Clc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
• InChIKey: BNMYZGAZFGNKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5-chloropyridin-2-yl)amino](phosphono)methyl}phosphonic acid
• IUPAC Traditional name: C6H9ClN2O6P2
• Synonyms: [{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate

Database IDs

• PubChem SID: 160966748; 46509189
• PubChem CID: 405389

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.86949193
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.6061854
• LogD (pH = 7.4): -4.8004193
• Log P: -2.0178535
• Molar Refractivity: 60.6748 cm^3
• Polarizability: 23.25233 Å^3
• Polar Surface Area: 139.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.06
• LOG S: -1.7
• Solubility (Water): 6.05e+00 g/l

DETAILS

DrugBank - DB03649

Drug information: experimental