Mecillinam - 10mM in DMSO , CAS No.32887-01-7

CAS: 32887-01-7 Cat. No.: M423356 Formule: C₁₅H₂₃N₃O₃S Poids moléculaire: 325.43 Numéro CE: 251-277-1

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS040744826 | HMS2051E14 | MLS001424041 | AMDINOCILLIN [MI] | Mecillinamum | Ro-10-9070 | V10579P3QZ | AMDINOCILLIN | Hexacillin | Mecillinam [INN] | MECILLINAM [MART.] | Q13019044 | 6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carbo

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

AKOS040744826 | HMS2051E14 | MLS001424041 | AMDINOCILLIN [MI] | Mecillinamum | Ro-10-9070 | V10579P3QZ | AMDINOCILLIN | Hexacillin | Mecillinam [INN] | MECILLINAM [MART.] | Q13019044 | 6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carbo

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528774691

Sourires canoniques

CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C

IUPAC Name

(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

InChIKey

BWWVAEOLVKTZFQ-NTZNESFSSA-N

INCHI

1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1

Isomères SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C

WGK Allemagne

2

RTECS

XI0185000

Poids moléculaire

325.43

Reaxy-Rn

894180

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=894180&ln=

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Penams Azepanes Thiazolidines Tertiary carboxylic acid amides Azetidines Azacyclic compounds Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Carboxamidines Monocarboxylic acids and derivatives Formamidines Dialkylthioethers Carboxylic acids Carboximidamides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Penam - Azepane - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Lactam - Amidine - Formamidine - Carboxylic acid amidine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Dialkylthioether - Thioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hemithioaminal - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - 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: penicillin

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

Propriétés chimiques et physiques

• Point de fusion (°C): 156°C
• Poids moléculaire: 325.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 325.146 Da
• Monoisotopic Mass: 325.146 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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