Isbogrel

HCID 5284442

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Basic information

CAS: 89667-40-3
Standard SMILES: O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-GZTJUZNOSA-N
Molecular formula: C18H19NO2
Average molar mass: 281.3 g/mol
Monoisotopic mass: 281.14157885

Overview

Isbogrel is a small molecule drug. Isbogrel has a monoisotopic molecular weight of 281.14 Da.

Names & identifiers

Preferred name: Isbogrel
IUPAC: (E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
English name: ISBOGREL
Molecular formula: C18H19NO2
Molecular weight: 281.35

Names & synonyms

Isbogrel89667-40-3Cv-4151IsbogrelumDTXSID4021133CV 4151HGB7P08R36(E)-7-Phenyl-7-(3-pyridinyl)-6-heptenoic acidDTXCID4011336-Heptenoic acid, 7-phenyl-7-(3-pyridinyl)-, (E)-RefChem:1489207-Phenyl-7-(3-pyridyl)-6-heptenoic acid

Show more names

ISBOGREL USP/EP/BP6-Heptenoic acid, 7-phenyl-7-(3-pyridinyl)-, (6E)-

Isbogrel [INN](E)-7-Phenyl-7-(pyridin-3-yl)hept-6-enoic acid(E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid(E)-7-Phenyl-7-(3-pyridyl)-6-heptenoic acid(6E)-7-phenyl-7-(pyridin-3-yl)hept-6-enoic acidCHEMBL26820NCGC00160351-01Isbogrelum [INN-Latin]

Database identifiers

CAS: 89667-40-3
PubChem CID: 5284442
DTXSID: DTXSID4021133
ChEMBL: CHEMBL26820、CHEMBL28196
UNII: HGB7P08R36
EC Number: 887-203-5
Nikkaji: J22.155D

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 21
Formal charge: 0
Complexity: 345

Physicochemical properties

Melting point: 114 · 114-115°
storage temp.: 2 · 2-8°C
FDA UNII: 7 P08R36 · HGB7P08R36
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313