Basic information
- CAS
91599-75-6- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1- InChIKey
QZVNQOLPLYWLHQ-UHFFFAOYSA-N- Molecular formula
- C28H31N3O6
- Average molar mass
- 505.6 g/mol
- Monoisotopic mass
- 505.22128571
Names & identifiers
- Preferred name
- 3-Methyl 5-(1-(phenylmethyl)-3-piperidinyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
- IUPAC
- 5-O-(1-benzylpiperidin-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- benidipine
- Molecular formula
- C28H31N3O6
- Molecular weight
- 505.56
Names & synonyms
91599-75-63-Methyl 5-[1-(phenylmethyl)-3-piperidinyl] 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate3-Methyl 5-(1-(phenylmethyl)-3-piperidinyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylateRefChem:2805525-O-(1-benzylpiperidin-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, [R-(R*,S*)]-3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, [S-(R*,S*)]-SCHEMBL24517SCHEMBL30567641GTPL10159BDBM642533DTXSID401107659
Show more names
BISBENZYL PIPERIDYL ESTER3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[1-(phenylmethyl)-3-piperidinyl] ester
RDA59975Benidipine5-(1-Benzylpiperidin-3-yl)US20230414632, Compound I-fNCGC00389410-013-(1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateFB176235PD033058
Database identifiers
- CAS
91599-75-6- PubChem CID
- 2324
- DTXSID
DTXSID401107659- ChEMBL
CHEMBL2074972- Nikkaji
- J312.692G
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 933
Physicochemical properties
- Boiling point
- 625.2 · 625.2±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 8 · 8.00±0.10(Predicted)
- form
- Solid
- color
- Light Yellow to Yellow
- Stability
- Hygroscopic, Moisture Sensitive
Chemistry & industry
Applications
UsesBenidipine 5-(1-Benzylpiperidin-3-yl) is an impurity of Benidipine (B157500), a dihydropyridine calcium channel blocker. Antihypertensive.
Suppliers7 total
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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