Basic information
- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.Cl- InChIKey
XEMPUKIZUCIZEY-YSCHMLPRSA-N- Molecular formula
- C27H30ClN3O6
- Average molar mass
- 528 g/mol
- Monoisotopic mass
- 527.18231336
Overview
Barnidipine hydrochloride is a dihydropyridine.
Names & identifiers
- Preferred name
- Barnidipine Hydrochloride
- IUPAC
- 5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
Names & synonyms
barnidipine hydrochlorideBarnidipine HCl104757-53-1Mepirodipine hydrochlorideHypocaBarnidipine hydrochloride [JAN]DTXSID8048654UNII-7LZ6R3AEM17LZ6R3AEM1Hypoca (TN)LY198561YM730
Show more names
YM09730-5Barnidipine hydrochloride (JAN)DTXCID5028580BARNIDIPINE HYDROCHLORIDE [MI]BARNIDIPINE HYDROCHLORIDE [MART.]BARNIDIPINE HYDROCHLORIDE [WHO-DD]LY-198561(S-(R*,R*))-Methyl 1-(phenylmethyl)-3-pyrrolidinyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
Database identifiers
- CAS
104757-53-1- PubChem CID
- 443868
- DTXSID
DTXSID8048654- ChEMBL
CHEMBL2093893、CHEMBL2356712- ChEBI
CHEBI:31253- UNII
- 7LZ6R3AEM1
- EC Number
- 682-698-2
Properties
Computed structural properties
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 917
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
2 records
Linked notes
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