clometocillin - Moligand™ , CAS No.1926-49-4

CAS: 1926-49-4 Cat. No.: C608595 PubChem CID: 71807

GRADE & PURITY Moligand™

Synonyms

CHEBI:131732 | Clometacillin | SCHEMBL34352 | UNII-YI8LL014GF | CLOMETOCILLIN [MI] | Clometocilline | (3,4-Dichloro-alpha-methoxybenzyl)penicillin | Clometocillin | CLOMETOCILLIN [INN] | o-Mercaptobenzoic acid, diester with dithio-p-ureidobenzenearsonous

Storage

Room temperature

Specifications

Sinonimi

CHEBI:131732 | Clometacillin | SCHEMBL34352 | UNII-YI8LL014GF | CLOMETOCILLIN [MI] | Clometocilline | (3,4-Dichloro-alpha-methoxybenzyl)penicillin | Clometocillin | CLOMETOCILLIN [INN] | o-Mercaptobenzoic acid, diester with dithio-p-ureidobenzenearsonous

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c1cc(c(cc1)Cl)Cl)OC)C(=O)O)C
• IUPAC Name: (2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: JKXQBIZCQJLVOS-GSNLGQFWSA-N
• INCHI: 1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1
• Isomeri SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C
• PubChem CID: 71807

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Benzylethers Penams Dichlorobenzenes Aryl chlorides Thiazolidines Tertiary carboxylic acid amides Azetidines Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboximidic acids Dialkylthioethers Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Benzylether - 1,2-dichlorobenzene - Penam - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Thiazolidine - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Lactam - Azacycle - Carboximidic acid - Carboximidic acid derivative - Organoheterocyclic compound - Carboxylic acid - Dialkylthioether - Dialkyl ether - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 433.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 432.031 Da
• Monoisotopic Mass: 432.031 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 649.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1926-49-4. InChIKey JKXQBIZCQJLVOS-GSNLGQFWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.