Ibandronate

C9H23NO7P2CAS 114084-78-5319.23 g/mol

Open in Covalent MOL file
NHOPOOHHOPOHOOH
AlcoholPhosphonateTertiary amine

Properties

Molecular formula
C9H23NO7P2
Molar mass
319.23 g/mol
Exact mass
319.0950 Da
Melting point
84 °C (decomposes)
logP
0.50Crippen estimate
Polar surface area
138.5 Ų
H-bond donors / acceptors
5 / 4
Rotatable bonds
9

Hazards

Warning
Irritant (GHS07)

Aggregated from 21 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
114084-78-5
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

Weigh it out

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

Names and synonyms

11 names
  • Phosphonic acid, P,P′-[1-hydroxy-3-(methylpentylamino)propylidene]bis-
  • Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-
  • P,P′-[1-Hydroxy-3-(methylpentylamino)propylidene]bis[phosphonic acid]
  • [1-Hydroxy-3-(methylpentylamino)propylidene]diphosphonic acid
  • Ibandronic acid
  • BPH 24
  • [1-Hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
  • (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonicacid
  • Iasibon
  • Destara
  • Bondenza

Work with Ibandronate

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.

Ibandronate sodium138844-81-2Salt Ibandronate sodium monohydrate138926-19-9Salt

Similar compounds

N-Methyl-N-octyl-1-decanamine22020-14-047 % similar Dioctadecylmethylamine4088-22-647 % similar N-Methyl-N-octyl-1-octanamine4455-26-947 % similar Didecylmethylamine7396-58-947 % similar Alendronic acid66376-36-143 % similar P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid]40391-99-941 % similar 3-(N-Methylpentylamino)propionic acid hydrochloride625120-81-239 % similar N-Methyl-N-pentyl-β-alanine methyl ester744266-99-737 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook