Basic information
- Name:
Phosphonic acid,P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, hydrate (1:1)
- Superlist Name:
- Zoledronic acid hydrate
- CAS No.:
165800-06-6
- Molecular Structure:
![Molecular Structure of 165800-06-6 (Phosphonic acid,P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, hydrate (1:1))](http://www.lookchem.com/300w/2010/0619/165800-06-6.jpg)
- Formula:
- C5H10N2O7P2.H2O
- Molecular Weight:
- 290.10
- Synonyms:
- Phosphonicacid, [1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, monohydrate (9CI);Zoledronic acid monohydrate;
- Boiling Point:
- 764 °C at 760 mmHg
- Flash Point:
- 415.8 °C
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Specification
The Phosphonic acid,P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, hydrate (1:1) is an organic compound with the formula C5H10N2O7P2.H2O. The IUPAC name of this chemical is (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid hydrate. With the CAS registry number 165800-06-6, it is also named as [1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid) hydrate (1:1). The product's classification code is Osteoporosis therapy adjunct.
Physical properties about Phosphonic acid,P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, hydrate (1:1) are: (1)ACD/LogP: -2.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.02; (4)ACD/LogD (pH 7.4): -7.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 117.73 Å2; (13)Flash Point: 415.8 °C; (14)Enthalpy of Vaporization: 116.73 kJ/mol; (15)Boiling Point: 764 °C at 760 mmHg; (16)Vapour Pressure: 1.53E-24 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.O
(2)InChI: InChI=1/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
(3)InChIKey: FUXFIVRTGHOMSO-UHFFFAOYAA
(4)Std. 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
(5)Std. InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N