Manidipine - Moligand™, ≥99% , CAS No.89226-50-6

CAS: 89226-50-6 Cat. No.: M129516 Formula: C₃₅H₃₈N₄O₆ Molecular Weight: 610.699 EC Number: 855-394-4

GRADE & PURITY Moligand™, ≥99%

Synonyms

CV 4093 | HMS3884D21 | AKOS016842350 | Manidipine (Manyper) | 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(diphenylmethyl)-1-piperazinyl)ethyl methyl ester | FT-0631098 | MFCD00871291 | CCG-213069 | s2481 | 6O4754US88

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CV 4093 | HMS3884D21 | AKOS016842350 | Manidipine (Manyper) | 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(diphenylmethyl)-1-piperazinyl)ethyl methyl ester | FT-0631098 | MFCD00871291 | CCG-213069 | s2481 | 6O4754US88

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥99%

Names and Identifiers

Pubchem Sid

504750737

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750737

Canonical Smiles

CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC

IUPAC Name

5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

ANEBWFXPVPTEET-UHFFFAOYSA-N

INCHI

1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3

Isomeric SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC

Alternate CAS

89226-50-6,89226-75-5 (di-hydrochloride)

MeSH Entry Terms

(+)-manidipine;(+)-manidipine dihydrochloride;(-)-manidipine;(-)-manidipine dihydrochloride;(R)-(-)-manidipine;(R)-(-)-manidipine dihydrochloride;(R)-manidipine;(R)-manidipine dihydrochloride;(S)-(+)-manidipine;(S)-(+)-manidipine dihydrochloride;(S)-manid

Molecular Weight

610.699

Reaxy-Rn

5788174

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5788174&ln=

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: Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Nitroaromatic compounds Aralkylamines N-alkylpiperazines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Methyl esters Amino acids and derivatives Trialkylamines Azacyclic compounds Enamines Propargyl-type 1,3-dipolar organic compounds Dialkylamines Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Dihydropyridine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Dicarboxylic acid or derivatives - Hydropyridine - Piperazine - Vinylogous amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Amino acid or derivatives - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Secondary amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 610.700 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 610.279 Da
• Monoisotopic Mass: 610.279 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1