Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Cefmetazole is a semi-synthetic antibiotic derived from Cephamycin.
| Canonical Smiles | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O |
|---|---|
| IUPAC Name | (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChIKey | SNBUBQHDYVFSQF-HIFRSBDPSA-N |
| INCHI | 1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1 |
| Isomeric SMILES | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O |
| Alternate CAS | 56796-39-5 |
| Molecular Weight | 471.53 |
| Reaxy-Rn | 1062049 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1062049&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 - Alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | Cephems Alkylarylthioethers 1,3-thiazines Tetrazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azetidines Thiohemiaminal derivatives Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Carboximidic acids Organic oxides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-acyl-alpha amino acid or derivatives - Cephem - Aryl thioether - Alkylarylthioether - Meta-thiazine - Azole - Beta-lactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Tetrazole - Azetidine - Carboxamide group - Lactam - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Sulfenyl compound - Hemithioaminal - Thioether - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | 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 | cephalosporin |
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| Solubility | Soluble in Acetone, Methanol and Water |
|---|---|
| Sensitivity | Moisture sensitive |
| Melt Point(°C) | 163-165° C |
| Molecular Weight | 471.500 g/mol |
| XLogP3 | -0.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 9 |
| Exact Mass | 471.045 Da |
| Monoisotopic Mass | 471.045 Da |
| Topological Polar Surface Area | 239.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 818.000 |
| 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 |
| 1. Cheng Shu, Ziqi Cai, Zhenghua Zhang. (2025) Symmetric dual-cathode sandwich system for enhanced peroxymonosulfate electrochemical activation and stable water decontamination: performance and mechanism. SEPARATION AND PURIFICATION TECHNOLOGY, [PMID:] [10.1016/j.seppur.2025.134302] |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →