CAS 24209-38-9 (6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid (HCID 483175)

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Grundinformationen

CAS: 24209-38-9
Standard-SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey: XUTQHTOXGKVJPN-SVGQVSJJSA-N
Summenformel: C10H12N6O3S2
Durchschnittliche Molmasse: 328,4 g/mol
Monoisotopische Masse: 328,04123061

Namen und Bezeichner

Bevorzugter Name: (6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
IUPAC: (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Lokaler Name: (6R-trans)-7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsure
Englischer Name: 7-TMCA
Summenformel: C10H12N6O3S2
Molmasse: 328.37

Namen und Synonyme

24209-38-9(6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-Amino-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidRefChem:2098107-TMCA7-AMTCAMFCD04038120Cefoperazone Impurity J7-Amino-3-(1-methyltetrazol-5-ylthiomethyl)-3-cephem-4-carboxylic acidC10H12N6O3S2(6R,7R)-7-amino-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Weitere Namen anzeigen

7-TMCA/CAS7-ACA-3-MMT7-TMCA(7-ACT)7-Amino-3-(1-methyltCefmetazole impurityCefminox Impurity 24Intermediate Cefmenoxime

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -3,6
Polarare Oberfläche (TPSA): 178 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 9
Frei drehbare Bindungen: 4
Schwere Atome: 21
Formalladung: 0
Komplexität: 515

Physikochemische Eigenschaften

Schmelzpunkt: 224 · 224-226 °C
Siedepunkt: 695.2 · 695.2±65.0 °C(Predicted)
Dichte: 2.04 · 2.04±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: Aqueous Acid (Slightly), Aqueous Base (Slightly)
Aggregatzustand: Solid
pka: 2.54 · 2.54±0.50(Predicted)
Farbe: Off-White
InChI: InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1
InChIKey: XUTQHTOXGKVJPN-SVGQVSJJSA-N
SMILES: N12[C@@]([H])([C@H](N)C1=O)SCC(CSC1N(C)N=NN=1)=C2C(O)=O
CAS Datenbank: 24209 · 24209-38-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden7-Amino-3-(1-methyl-5-tetrazolylthio)methyl-3-cephem-4-carboxylic Acid is a cephalosporin derivative with antibacterial activity. 7-Amino-3-(1-methyl-5-tetrazolylthio)methyl-3-cephem-4-carboxylic Acid is an intermediate in the preparation of Cefmetazole (C242850) and other semi-synthetic antibiotics.