Dehydro nimodipine

HCID 529928
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Basic information

CAS
85677-93-6
Standard SMILES
COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1-c1cccc([N+](=O)[O-])c1
InChIKey
SJJUCKCPGPCJQM-UHFFFAOYSA-N
Molecular formula
C21H24N2O7
Average molar mass
416.4 g/mol
Monoisotopic mass
416.15835111

Names & identifiers

Preferred name
Dehydro nimodipine
IUPAC
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
English name
NIMODIPINE RELATED COMPOUND A (50 MG) (2-METHOXYETHYL 1-METHYLETHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE)
Molecular formula
C21H24N2O7
Molecular weight
416.42

Names & synonyms

Dehydro nimodipine85677-93-64YH7DI3QES5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate2-Methoxyethyl 1-Methylethyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-methoxyethyl) 5-(1-methylethyl) esterNIMODIPINE IMPURITY A [EP IMPURITY]NIMODIPINE IMPURITY A (EP IMPURITY)RefChem:585625889-812-1Nimodipine EP Impurity ANimodipine M (dehydro)
Show more names
Nimodipine EP Imp ANimodipine Impurity 1Nimodipine EP ImpurityNimodipine impurity A (N0850010)Nimodipine USP Related Compound A2-Methoxyethyl 1-Methylethyl 2,6-DiNimodipine Related Compound A (50 mg)
3-Isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylateNimodipine Impurity AUNII-4YH7DI3QESNimodipine impurity A CRSSCHEMBL6955515SCHEMBL29415357SCHEMBL31758234DTXSID901376601

Database identifiers

CAS
85677-93-6
PubChem CID
529928
DTXSID
DTXSID901376601
UNII
4YH7DI3QES
EC Number
889-812-1
Nikkaji
J363.765D

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
121 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
9
Heavy atoms
30

Physicochemical properties

Boiling point
494.5 · 494.5±45.0 °C(Predicted)
Density
1 · 1+-.0.06 g/cm3(Predicted)
storage temp.
Amber Vial, Refrigerator
solubility
Chloroform (Slightly), Methanol (Slightly)
pka
2.35 · 2.35±0.28(Predicted)
form
liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P203, P260, P280, P318, P319, 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
hs_code
2933399090
Signal word
Warning
Symbol(GHS)
GHS08
Storage Class
10 - Combustible liquids
Hazard statements
H373-H361

Chemistry & industry

Pharmacology

Metabolism/MetabolitesDehydro nimodipine is a known human metabolite of Nimodipine.

Applications

UsesDehydro Nimodipine is the dehydrogenated analogue and the major metabolite of the calcium channel blocker Nimodipine (N478200).

UsesDehydro Nimodipine (Nimodipine EP Impurity A; Nimodipine USP Related Compound A) is the dehydrogenated analogue and the major metabolite of the calcium channel blocker Nimodipine (N478200).

Suppliers67 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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