2,6-Dimethyl-3,5-dicarbomethoxy-4-(2-isothiocyano)phenyl-1,4-dihydropyridine
Basic information
- CAS
86880-83-3- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1N=C=S- InChIKey
KFNCOOZSSXYNNF-UHFFFAOYSA-N- Molecular formula
- C18H18N2O4S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.09872823
Overview
specifically labels the plasma membrane in guinea pig ileal smooth muscle; RN given is from Toxline for the 3H-labeled cpd; RN not in Chemline 7/85
Names & identifiers
- Preferred name
- 2,6-Dimethyl-3,5-dicarbomethoxy-4-(2-isothiocyano)phenyl-1,4-dihydropyridine
- IUPAC
- dimethyl 4-(2-isothiocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- 2,6-dimethyl-3,5-dicarbomethoxy-4-(2-isothiocyano)phenyl-1,4-dihydropyridine
- Molecular formula
- C18H18N2O4S
- Molecular weight
- 358.41152
Names & synonyms
2,6-DdicppDhp-itc1,4-Dihydro-2,6-dimethyl-4-(2-isothiocyanatophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester86880-83-3DTXSID502359412,6-Dimethyl-3,5-dicarbomethoxy-4-(2-isothiocyano)phenyl-1,4-dihydropyridineRefChem:83284DTXCID80158432dimethyl 4-(2-isothiocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylateSCHEMBL98036372,6-dimethyl-3,5-dicarbomethoxy-4-(2-isothiocyano-phenyl)-1,4-dihydropyridine
Database identifiers
- CAS
86880-83-3- PubChem CID
- 135807
- DTXSID
DTXSID50235941
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 639
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