Minodronic acid (CHEM019999)

Record Information
Version1.0
Creation Date2016-05-22 06:41:08 UTC
Update Date2026-08-25 10:50:41 UTC
Accession NumberCHEM019999
Identification
Common NameMinodronic acid
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
MinodronateGenerator
Minodronic acid hydrateMeSH
1-Hydroxy-2-(imidazo(1,2-a)pyridin-3-yl)ethane-1,1-bisphosphonic acid monohydrateMeSH
(1-Hydroxy-2-(imidazo(1,2-a)-pyridin-3-yl)ethylidene)bisphosphonic acid monohydrateMeSH
(1-Hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonateGenerator
Chemical FormulaC9H12N2O7P2
Average Molecular Mass322.148 g/mol
Monoisotopic Mass322.012 g/mol
CAS Registry Number180064-38-4
IUPAC Name(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid
Traditional Nameminodronic acid
SMILESOC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O
InChI IdentifierInChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
InChI KeyVMMKGHQPQIEGSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyridines
Sub ClassNot Available
Direct ParentImidazopyridines
Alternative Parents
Substituents
  • Bisphosphonate
  • Imidazo[1,2-a]pyridine
  • Imidazopyridine
  • N-substituted imidazole
  • Pyridine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organophosphorus compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.68 g/LALOGPS
logP-0.48ALOGPS
logP-3.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.68ChemAxon
pKa (Strongest Basic)6.32ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area152.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.04 m³·mol⁻¹ChemAxon
Polarizability25.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDDB06548
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMinodronic acid
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID130956
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References