[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid hydrate

• ChemBase ID: 798528
• Molecular Formular: C5H12N2O8P2
• Molecular Mass: 290.104902
• Monoisotopic Mass: 290.00688861
• SMILES: O.P(=O)(O)(O)C(Cn1cncc1)(P(=O)(O)O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O.O
• InChI: InChI=1S/C5H10N2O7P2.H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1H2
• InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid hydrate
• IUPAC Traditional name: hydrate zoledronate
• Synonyms: (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid hydrate

Database IDs

• CAS Number: 165800-06-6

CALCULATED PROPERTIES

• Acid pKa: 0.657037
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.7388387
• LogD (pH = 7.4): -7.3929925
• Log P: -3.8511086
• Molar Refractivity: 52.1577 cm^3
• Polarizability: 20.476063 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%