(6R-trans)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsure
7-Aminodeacetoxycephalosporanic acid
Grundinformationen
- CAS
22252-43-3- Standard-SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1- InChIKey
NVIAYEIXYQCDAN-CLZZGJSISA-N- Summenformel
- C8H10N2O3S
- Durchschnittliche Molmasse
- 214,24 g/mol
- Monoisotopische Masse
- 214,04121336
Überblick
7beta-aminodeacetoxycephalosporanic acid is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a cephalosporin and a monocarboxylic acid. It is functionally related to a cephalosporanic acid.
Namen und Bezeichner
- Bevorzugter Name
- 7-Aminodeacetoxycephalosporanic acid
- IUPAC
- (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- Lokaler Name
- (6R-trans)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsure
- Englischer Name
- 7-Amino-3-methyl-3-cephem-4-carboxylic acid
- Summenformel
- C8H10N2O3S
- Molmasse
- 214.24
Namen und Synonyme
22252-43-37-aminodesacetoxycephalosporanic acid7-aminodeacetoxycephalosporanic acid7-ADCA7-amino-3-methyl-3-cephem-4-carboxylic acid3-methyl-7-aminoceph-3-em-4-carboxylic acidANM3MSM8TNDTXSID40576877beta-amino-3-methylceph-3-em-4-carboxylic acidDTXCID50314763-methyl-7-amino-Delta3-cephem-4-carboxylic acid7-desacetoxyaminocephalosporanic acid
Weitere Namen anzeigen
7-ACTADCA7-Amino-3-desacetoxy cephalosporanic acidPENKBSCA235-Phenyl-27-ACA-7-ADCA4-dienoic acid5-Phenylpenta-2
RefChem:105793244-870-1(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCephalexin Impurity B7beta-aminodeacetoxycephalosporanic acid7beta-amino-3-methyl-3-cephem-4-carboxylic acid7-amino-3-methylceph-3-em-4-carboxylic acid3-methyl-7beta-aminoceph-3-em-4-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -3,1
- Polarare Oberfläche (TPSA)
- 109 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 352
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Schmelzpunkt
- 234 °C · 234°C (dec.)
- Siedepunkt
- 517.6 · 517.6±50.0 °C(Predicted)
- Dichte
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- Dampfdruck
- 0 Pa · 0Pa at 20℃
- Brechungsindex
- 104 ° · 104 ° (C=1, 1mol/L HCl)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 3.04 · 3.04±0.50(Predicted)
- Aggregatzustand
- powder
- Farbe
- White to Orange to Green
- Wasserlöslichkeit
- 1 M · Soluble in water (partly), 1M ammonium hydroxide (50 mg/ml), and DMSO (Sparingly).
- BRN
- 5273616 · 5273616
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 8.6% (5 of 58) of reports.
Danger
H317 (87.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationREACH registered substance: (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (EC: 244-870-1)
Hazard Classes and CategoriesSkin Sens. 1A (87.9%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2941901010
- risk_code
- 42/43-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 36-26
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Chronic 3
Chemie und Industrie
Anwendungen
VerwendenA metabolite of Cephalexin (C256800).
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group.
Zugehörige Reaktionen
45
Notizen zur Verbindung
Wird geladen…