Mitiglinide calcium dihydrate - ≥98% , CAS No.207844-01-7

CAS: 207844-01-7 Cat. No.: M302756 Molecular Weight: 704.91 EC Number: 691-325-2 PubChem CID: 6918235

GRADE & PURITY ≥98%

Synonyms

S-21403 calcium hydrate | Mitiglinide calcium dihydrate | Tox21_112571 | calcium;(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate;dihydrate | Mitiglinide calcium dihydrate [WHO-DD] | MLS000522028 | Z2859091834 | 5-nitro-

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

S-21403 calcium hydrate | Mitiglinide calcium dihydrate | Tox21_112571 | calcium;(2S)-4-[(3aR, 7aS)-1, 3, 3a, 4, 5, 6, 7, 7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate;dihydrate | Mitiglinide calcium dihydrate [WHO-DD] | MLS000522028 | Z2859091834 | 5-nitro-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]
• IUPAC Name: calcium;(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate;dihydrate
• InChIKey: QEVLNUAVAONTEW-UZYHXJQGSA-L
• INCHI: 1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1
• Isomeric SMILES: C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]
• Alternate CAS: 207844-01-7
• PubChem CID: 6918235
• MeSH Entry Terms: 2-benzyl-3-(hexahydro-2-isoindolinylcarbonyl)propionate;calcium 2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionate dihydrate;KAD 1229;KAD-1229;miti-glinide;mitiglinide;S21403
• Molecular Weight: 704.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Isoindoles Isoindolines N-acylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic calcium salts Hydrocarbon derivatives Organopnictogen compounds Organic zwitterions Organic oxides Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Not available
• Substituents: 3-phenylpropanoic-acid - Isoindoline - Isoindole - Isoindole or derivatives - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 179-185ºC
• Molecular Weight: 704.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 704.335 Da
• Monoisotopic Mass: 704.335 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 411.000
• 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: 5

XLogP3