Mycophenolate mofetil, (Z)- - ≥95% , CAS No.1076198-64-5

CAS: 1076198-64-5 Cat. No.: M1247472 Summenformel: C₂₃H₃₁NO₇ Molekulargewicht: 433.49 PubChem CID: 5353799

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O

IUPAC Name

2-morpholin-4-ylethyl (Z)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

InChIKey

RTGDFNSFWBGLEC-TVPGTPATSA-N

INCHI

1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4-

Isomere SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(/C)\CCC(=O)OCCN3CCOCC3)O

PubChem CID

5353799

Molekulargewicht

433.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Anisoles Phenols Alkyl aryl ethers Fatty acid esters Morpholines Vinylogous acids Trialkylamines Lactones Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Anisole - Phenol ether - Alkyl aryl ether - Fatty acid ester - Phenol - Morpholine - Oxazinane - Fatty acyl - Benzenoid - Vinylogous acid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 433.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 433.21 Da
• Monoisotopic Mass: 433.21 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 646.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1