Zoledronic acid monohydrate

C₅H₁₂N₂O₈P₂CAS 165800-06-6290.10 g/mol

Open in Covalent MOL file

Alcohol Phosphonate

Properties

Molecular formula: C₅H₁₂N₂O₈P₂
Molar mass: 290.10 g/mol
Exact mass: 290.0069 Da
logP: -1.94Crippen estimate
Polar surface area: 184.6 Å²
H-bond donors / acceptors: 5 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation92.7% of notifiers
H319 Causes serious eye irritation92.7% of notifiers
H335 May cause respiratory irritation85.5% of notifiers

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

165800-06-6

SMILES

C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O.O

InChIKey

FUXFIVRTGHOMSO-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Zoledronic acid hydrate

Work with Zoledronic acid monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Zoledronic acid118072-93-8Anhydrous

Similar compounds

Risedronate105462-24-638 % similar 1-Allylimidazole31410-01-238 % similar Imidazole-1-ethanol1615-14-135 % similar 1H-Imidazole-1-acetic acid22884-10-235 % similar Minodronic acid180064-38-435 % similar P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid]40391-99-934 % similar Disodium pamidronate pentahydrate109552-15-034 % similar 3-Imidazol-1-yl-propionic acid18999-45-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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