chempirical

Alendronic acid

C4H13NO7P2CAS 66376-36-1249.10 g/mol

Open in Covalent MOL file
H2NOHPOOHOHPOHOOH
AlcoholPhosphonatePrimary amine

Properties

Molecular formula
C4H13NO7P2
Molar mass
249.10 g/mol
Exact mass
249.0167 Da
Melting point
234 °C (decomposes)
logP
-1.27Crippen estimate
Polar surface area
161.3 Ų
H-bond donors / acceptors
6 / 4
Rotatable bonds
5

Identifiers

CAS number
66376-36-1
SMILES
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey
OGSPWJRAVKPPFI-UHFFFAOYSA-N
InChI
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

Weigh it out

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

Names and synonyms

11 names
  • Phosphonic acid, P,P′-(4-amino-1-hydroxybutylidene)bis-
  • Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-
  • P,P′-(4-Amino-1-hydroxybutylidene)bis[phosphonic acid]
  • 4-Amino-1-hydroxybutane-1,1-diphosphonic acid
  • 4-Amino-1-hydroxybutane-1,1-diphosphonate
  • 4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)
  • 4-Amino-1-hydroxybutane-1,1-diyldiphosphonic acid
  • ABDP
  • BPH 1
  • 4-Amino-1-hydroxybutane-1,1-bisphosphonic acid
  • Marvil

Work with Alendronic 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

Similar compounds

P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid]40391-99-977 % similar Alendronate sodium129318-43-066 % similar Alendronate monosodium trihydrate121268-17-561 % similar Pamidronate disodium57248-88-153 % similar Disodium pamidronate pentahydrate109552-15-049 % similar Ibandronate114084-78-543 % similar Zoledronic acid118072-93-835 % similar Risedronate105462-24-633 % similar

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

Elsewhere

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