(6R,7R)-7-Amino-3-Hydroxymethyl-8-Oxo-5-Thia-1-Aza-Bicyclo[4.2.0.]Oct-2-Ene-2-Carboxylic Acid - ≥98% , CAS No.15690-38-7

CAS: 15690-38-7 Cat. No.: R303007 Molecular Weight: 230.24 EC Number: 239-787-2 PubChem CID: 11031679

GRADE & PURITY ≥98%

Synonyms

SCHEMBL3244823 | BQIMPGFMMOZASS-CLZZGJSISA-N | Hydroxymethyl-7-aminocephalosporanic acid | MFCD09751258 | 57NLN1Y39I | A809785 | Z1509564382 | 5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-AMINO-3-(HYDROXYMETHYL)-8-OXO-, (6R,7R)- | AKOS01601051

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

SCHEMBL3244823 | BQIMPGFMMOZASS-CLZZGJSISA-N | Hydroxymethyl-7-aminocephalosporanic acid | MFCD09751258 | 57NLN1Y39I | A809785 | Z1509564382 | 5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-AMINO-3-(HYDROXYMETHYL)-8-OXO-, (6R, 7R)- | AKOS01601051

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197079
• Canonical Smiles: C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CO
• IUPAC Name: (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: BQIMPGFMMOZASS-CLZZGJSISA-N
• INCHI: 1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CO
• PubChem CID: 11031679
• Molecular Weight: 230.24

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Cephems 1,3-thiazines Tertiary carboxylic acid amides Azetidines Amino acids Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Cephem - Meta-thiazine - Beta-lactam - Tertiary carboxylic acid amide - Azetidine - Amino acid - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Dialkylthioether - Hemithioaminal - Thioether - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Molecular Weight: 230.240 g/mol
• XLogP3: -4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 230.036 Da
• Monoisotopic Mass: 230.036 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 368.000
• 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