Pamidronic acid

C3H11NO7P2CAS 40391-99-9235.07 g/mol

Open in Covalent MOL file
NH2OHPOHOOHPOOHHO
AlcoholPhosphonatePrimary amine

Properties

Molecular formula
C3H11NO7P2
Molar mass
235.07 g/mol
Exact mass
235.0011 Da
Melting point
below 300 °C
logP
-1.66Crippen estimate
Polar surface area
161.3 Ų
H-bond donors / acceptors
6 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 24 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
40391-99-9
SMILES
NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey
WRUUGTRCQOWXEG-UHFFFAOYSA-N
InChI
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 4H), 2.68 (t, J = 7.0 Hz, 2H), 2.47 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.20 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 74.1, 38.3, 30.1.
[M + H]+
[M + H]+ Calcd for C3H12NO7P2 236.0084
[M + Na]+
[M + Na]+ Calcd for C3H11NNaO7P2 257.9903
[M − H]−
[M − H]− Calcd for C3H10NO7P2 233.9938
Elemental analysis
Anal. Calcd for C3H11NO7P2: C, 15.33; H, 4.72; N, 5.96.

Weigh it out

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

Names and synonyms

18 names · show all
  • Phosphonic acid, P,P′-(3-amino-1-hydroxypropylidene)bis-
  • Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-
  • P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid]
  • 3-Amino-1-hydroxypropane-1,1-diphosphonic acid
  • Propane-1-hydroxy-3-amino-1,1-diphosphonic acid
  • (3-Amino-1-hydroxypropylidene)-1,1-bisphosphonate
  • Amidronic acid
  • (α-Hydroxy-γ-aminopropylidene)diphosphonic acid
  • 3-Amino-1-hydroxypropylidenediphosphonic acid
  • AHPrBP
  • ADP
  • 3-Amino-1-hydroxypropylidene-1,1-bisphosphonic acid
  • (3-Amino-1-hydroxypropylidene)bisphosphonic acid
  • Panolin
  • BPH 5
  • 1-Hydroxy-3-aminopropane-1,1-diphosphonic acid
  • (3-Amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)
  • (3-Amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

Work with Pamidronic acid

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.

Pamidronate disodium57248-88-1Salt Disodium pamidronate pentahydrate109552-15-0Salt

Similar compounds

Alendronic acid66376-36-177 % similar Alendronate sodium129318-43-051 % similar Alendronate monosodium trihydrate121268-17-548 % similar Ibandronate114084-78-541 % similar Zoledronic acid118072-93-837 % similar Risedronate105462-24-635 % similar (2-Aminoethyl)phosphonic acid2041-14-734 % similar (1-Hydroxyethylidene)-1,1-diphosphonic acid2809-21-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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