Alendronic acid

C₄H₁₃NO₇P₂CAS 66376-36-1249.10 g/mol

Open in Covalent MOL file

Alcohol Phosphonate Primary amine

Properties

Molecular formula: C₄H₁₃NO₇P₂
Molar mass: 249.10 g/mol
Exact mass: 249.0167 Da
Melting point: 234 °C (decomposes)
pKa: 2.72, 8.73, 10.5, 11.6 (all at 25 °C)
logP: -1.27Crippen estimate
Polar surface area: 161.3 Å²
H-bond donors / acceptors: 6 / 4
Rotatable bonds: 5

Hazards

Danger

H290 May be corrosive to metals16.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H314 Causes severe skin burns and eye damage66.7% of notifiers
H315 Causes skin irritation16.7% of notifiers
H318 Causes serious eye damage16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child16.7% of notifiers
H371 May cause damage to organs16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P405, P406, P501

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

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.

Alendronate sodium129318-43-0Salt Alendronate monosodium trihydrate121268-17-5Salt

Similar compounds

P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid]40391-99-977 % similar Pamidronate disodium57248-88-153 % similar Disodium pamidronate pentahydrate109552-15-049 % similar Ibandronate114084-78-543 % similar 3-Aminopropylphosphonic acid13138-33-539 % similar Zoledronic acid118072-93-835 % similar Risedronate105462-24-633 % similar Spermidine phosphate49721-50-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook