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

CAS: 207844-01-7 Cat. No.: M302756 Peso molecular: 704.91 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

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

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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]
• CAS alternativo: 207844-01-7
• PubChem CID: 6918235
• Términos de entrada MeSH: 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
• Peso molecular: 704.91

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 179-185ºC
• Peso molecular: 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