7-MAC - ≥98% , CAS No.56610-72-1

CAS: 56610-72-1 Cat. No.: M123025 Formula: C₂₄H₂₄N₆O₄S₂ Molecular Weight: 524.61 EC Number: 611-404-7

GRADE & PURITY ≥98%

Synonyms

5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, diphenylmethyl ester, (6R-cis)-|Diphenylmethyl 7beta-amino-7alpha-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylate|benzhydryl (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|Diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|Diphenylmethyl 7beta-Amino-7alpha-methoxy-3-[(1-methyl-1H-tetrazol-5-yl)thiomethyl]-3-cephem-4-carboxylate|A-Amino-7|7beta-amino-7alpha-methoxy-3-[(1-methyl-1H-tetrazol-5-yl)S-methyl]-3-cephalosporin-en-4-carboxylic acid diphenyl methyl ester|A-methoxy-3-(1-methyl-5-tetrazolylthio)methyl-3-cephem-4-carboxylic Acid Diphenylmethyl Ester|(6r,7s)-benzhydryl-7-amino-7-methoxy-3-((1-methyl-1h-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-aza-bicyclo [4.2.0]oct-2-ene-2-carboxylate|7-MAC|(6R,7S)-BENZHYDRYL 7-AMINO-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE|Diphenylmethyl (6R,7S)-7-Amino-7-methoxy-3-[(1-methyl-1H-tetrazol-5-yl)thiomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, diphenylmethyl ester, (6R,7S)-|DIPHENYLMETHYL 7.BETA.-AMINO-7.ALPHA.-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-3-CEPHEM-4-CARBOXYLATE|7beta-Amino-7alpha-methoxy-3-(1-methyl-5-tetrazolylthio)methyl-3-cephem-4-carboxylic Acid Diphenylmethyl Es

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, diphenylmethyl ester, (6R-cis)- | Diphenylmethyl 7beta-amino-7alpha-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylate | benzhydryl (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfany Show more

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504767261

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767261

Canonical Smiles

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(N)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5

IUPAC Name

benzhydryl (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

InChIKey

QGXKMJVEULWQSB-VWNXMTODSA-N

INCHI

1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1

Isomeric SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(N)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5

Molecular Weight

524.61

Reaxy-Rn

1097499

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1097499&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: Alpha amino acids and derivatives Benzyloxycarbonyls Cephems Alkylarylthioethers 1,3-thiazines Tetrazoles Tertiary carboxylic acid amides Enoate esters Heteroaromatic compounds Azetidines Dialkylthioethers Monocarboxylic acids and derivatives Thiohemiaminal derivatives Azacyclic compounds Sulfenyl compounds Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Cephem - Aryl thioether - Alkylarylthioether - Meta-thiazine - Azole - Beta-lactam - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Lactam - Carboxamide group - Carboxylic acid ester - Azetidine - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Sulfenyl compound - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic 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

Chemical and Physical Properties

• Melt Point(°C): 120°C
• Molecular Weight: 524.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 524.13 Da
• Monoisotopic Mass: 524.13 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 848.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1