(R)-Lercanidipine Hydrochloride , CAS No.187731-34-6

CAS: 187731-34-6 Cat. No.: R1018683 PubChem CID: 71433786

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
• IUPAC Name: 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• InChIKey: WMFYOYKPJLRMJI-MGDILKBHSA-N
• INCHI: 1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H/t33-;/m1./s1
• Isomeric SMILES: CC1=C([C@H](C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
• Alternate CAS: 187731-34-6
• PubChem CID: 71433786

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Nitrobenzenes Dihydropyridinecarboxylic acids and derivatives Nitroaromatic compounds Aralkylamines Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Dialkylamines Enamines Organic oxides Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Dihydropyridine - Aralkylamine - Dicarboxylic acid or derivatives - Hydropyridine - Methyl ester - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic oxoazanium - Secondary aliphatic amine - Enamine - Azacycle - Hydrochloride - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organic salt - Organooxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 648.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 647.276 Da
• Monoisotopic Mass: 647.276 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3