NE-58043

HCID 406400

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Basic information

CAS: 105462-25-7
Standard SMILES: O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O
InChIKey: ZWHKKFUMEGWCKH-UHFFFAOYSA-N
Molecular formula: C7H11NO7P2
Average molar mass: 283.11 g/mol
Monoisotopic mass: 283.00107569

Names & identifiers

Preferred name: NE-58043
IUPAC: (1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphonic acid
English name: Risedronate Impurity C
Molecular formula: C7H11NO7P2
Molecular weight: 283.11

Names & synonyms

105462-25-7Risedronate Impurity C(1-Hydroxy-2-(pyridin-4-yl)ethylidene)bis(phosphonic acid)Risedronate 4-pyridinyl isomerNE-58043960006OI1SPhosphonic acid, P,P'-(1-hydroxy-2-(4-pyridinyl)ethylidene)bis-Risedronate sodium 2.5-hydrate impurity C [EP]RISEDRONATE SODIUM 2.5-HYDRATE IMPURITY C [EP IMPURITY]RISEDRONATE SODIUM 2.5-HYDRATE IMPURITY C (EP IMPURITY)RefChem:832125Risedronate sodium 2.5-hydrate impurity C

Show more names

NE58043NE 58043Risedronate Impurity 2ZWHKKFUMEGWCKH-UHFFFAOYSA-N[1-Hydroxy-2-(pyridin-4-yl)ethylideRisedronate Sodium 2.5 Hydrate Impurity CRisedronate sodium 2.5-hydrate EP Impurity C

111-053-5P,P'-[1-Hydroxy-2-(4-pyridinyl)ethylidene]bis-phosphonic AcidCHEMBL55886(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphonic acid(1-hydroxy-2-(pyridin-4-yl)ethane-1,1-diyl)diphosphonic acidRisedronate EP Impurity CUNII-960006OI1S[1-hydroxy-1-phosphono-2-(4-pyridyl)ethyl]phosphonic acid

Database identifiers

CAS: 105462-25-7
PubChem CID: 406400
ChEMBL: CHEMBL55886
UNII: 960006OI1S
EC Number: 111-053-5
Nikkaji: J1.524.455K

Properties

Computed structural properties

XLogP: -3.1
Topological polar surface area: 148 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 333

Physicochemical properties

Melting point: 236 °C · >236°C (dec.)
Boiling point: 694.7 · 694.7±65.0 °C(Predicted)
Density: 1.87 · 1.870±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: Aqueous Base (Slightly)
pka: 1.41 · 1.41±0.10(Predicted)
form: Solid
color: White to Off-White
Stability: Hygroscopic
Major Application: pharmaceutical
InChI: 1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
InChIKey: ZWHKKFUMEGWCKH-UHFFFAOYSA-N
SMILES: [P](=O)([O-])(O)[C@]([P](=O)(O)O)(O)Cc1cc[n+H]cc1
FDA UNII: 960006 OI1S · 960006OI1S
UNSPSC Code: 41116107 · 41116107

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesRepr. 2 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS08
Storage Class: 11 - Combustible Solids
Hazard statements: H361
Hazard Classifications: Repr. 2
Precautionary statements: P201-P202-P280-P308+P313-P405-P501

Chemistry & industry

Applications

UsesP,P''-[1-Hydroxy-2-(4-pyridinyl)ethylidene]bis-phosphonic Acid is used in biological studies for bisphosphonates preparation as it has Trypanosoma cruzi hexokinase inhibition properties.

Suppliers22 total

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

南京望知星医药科技有限公司18569809817 · [email protected]

西安美科生物科技有限公司029-18710438009 18710438009 · [email protected]

广州隽唐科技有限公司020-36607679 13502246435 · [email protected]

Related reactions

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Compound notes

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