Zofenopril Calcium Salt - ≥98%(HPLC) , CAS No.81938-43-4

CAS: 81938-43-4 Cat. No.: Z137700 Molecular Weight: 448.58 EC Number: 682-603-4 PubChem CID: 3033690

GRADE & PURITY ≥98%(HPLC)

Synonyms

Q-101025 | calcium (2S,4S)-1-((S)-3-(benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylate | ZofenoprilCalcium | AKOS015840019 | Zofenopril calcium (USAN) | ZOFENOPRIL CALCIUM [MART.] | Zofenopril Calcium Salt | SCHEMBL641349 | Zoprace |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Q-101025 | calcium (2S, 4S)-1-((S)-3-(benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylate | ZofenoprilCalcium | AKOS015840019 | Zofenopril calcium (USAN) | ZOFENOPRIL CALCIUM [MART.] | Zofenopril Calcium Salt | SCHEMBL641349 | Zoprace |

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504762344
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762344
• Canonical Smiles: CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
• IUPAC Name: calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
• InChIKey: NSYUKKYYVFVMST-LETVYOFWSA-L
• INCHI: 1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
• Isomeric SMILES: C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
• WGK Germany: 3
• PubChem CID: 3033690
• Molecular Weight: 448.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Thiobenzoic acids and derivatives Benzoic acids and derivatives Thiophenol ethers Pyrrolidine carboxylic acids Benzoyl derivatives N-acylpyrrolidines Alkylarylthioethers Tertiary carboxylic acid amides Thioesters Carbothioic S-esters Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Sulfenyl compounds Azacyclic compounds Organic calcium salts Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic zwitterions Organic oxides
• Molecular Framework: Not available
• Substituents: N-acyl-l-alpha-amino acid - Proline or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Thiobenzoic acid or derivatives - Benzoic acid or derivatives - Thiophenol ether - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Benzoyl - Aryl thioether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Carbothioic s-ester - Thiocarboxylic acid ester - Thiocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic calcium salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: organic calcium salt

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat & Moisture Sensitive
• Melt Point(°C): 246 °C
• Molecular Weight: 897.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 896.161 Da
• Monoisotopic Mass: 896.161 Da
• Topological Polar Surface Area: 256.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 582.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 3

XLogP3