7-Amino-3-(1-methyltetrazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid
Basic information
- CAS
24209-38-9- Standard SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)C2SC1- InChIKey
XUTQHTOXGKVJPN-UHFFFAOYSA-N- Molecular formula
- C10H12N6O3S2
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.04123061
Names & identifiers
- Preferred name
- 7-Amino-3-(1-methyltetrazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid
- IUPAC
- 7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- 7-TMCA
- Molecular formula
- C10H12N6O3S2
- Molecular weight
- 328.37
Names & synonyms
7-Amino-3-(1-methyltetrazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid7-amino-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidC10H12N6O3S2(6R-trans)-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 acidEINECS 246-078-1MLS006011385SCHEMBL88183767-Amino-3-(1-methyltetrazol-5-ylthiomethyl)-3-cephem-4-carboxylicacidXUTQHTOXGKVJPN-UHFFFAOYSA-N5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-trans)-STK182582AKOS000714802
Show more names
(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 acid7-TMCA7-TMCA/CAS7-ACA-3-MMT7-TMCA(7-ACT)7-Amino-3-(1-methyltCefmetazole impurityCefminox Impurity 24Intermediate CefmenoximeCefmetazole Impurity-MZ-D
AKOS0220057057-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidSMR000277965DB-046374SR-01000325001SR-01000325001-17-amino-2-carboxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)-thiomethyl]-8-oxo-5-thia-1-aza-bicyclo[4,2,0]oct-2-ene7-amino-2-carboxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)thiomethyl]-8-oxo-5-thia-1-aza-bicyclo[4,2,0]oct-2-ene
Database identifiers
- CAS
24209-38-9- PubChem CID
- 91136
- Nikkaji
- J26.424E
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 178 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 515
Physicochemical properties
- Melting point
- 224 · 224-226 °C
- Boiling point
- 695.2 · 695.2±65.0 °C(Predicted)
- Density
- 2.04 · 2.04±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- Aqueous Acid (Slightly), Aqueous Base (Slightly)
- form
- Solid
- pka
- 2.54 · 2.54±0.50(Predicted)
- color
- 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 DataBase Reference
- 24209 · 24209-38-9(CAS DataBase Reference)
Chemistry & industry
Applications
Uses7-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.
Upstream & downstream products
Upstream raw materials
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Related reactions
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