(2s,5r,6s)-6-Chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

Base Information

Chemical Name:(2s,5r,6s)-6-Chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide
CAS No.:97729-66-3
Molecular Formula:C₈H₁₀ClNO₄S
Molecular Weight:251.691
Hs Code.:
DSSTox Substance ID:DTXSID90276297
Nikkaji Number:J891.312I
Mol file:97729-66-3.mol

Synonyms:6-chloropenicillanic acid S-sulfoxide;CASS

Suppliers and Price of (2s,5r,6s)-6-Chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Total 1 raw suppliers

Chemical Property of (2s,5r,6s)-6-Chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

Chemical Property:

Vapor Pressure:2.37E-15mmHg at 25°C
Boiling Point:588°C at 760 mmHg
PKA:2.50±0.60(Predicted)
Flash Point:309.4°C
Density:1.72g/cm³
XLogP3:-0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:251.0019067
Heavy Atom Count:15
Complexity:383

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1(C(N2C(S1=O)C(C2=O)Cl)C(=O)O)C
Isomeric SMILES:CC1([C@@H](N2[C@H](S1=O)[C@H](C2=O)Cl)C(=O)O)C

Technology Process of (2s,5r,6s)-6-Chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

There total 4 articles about (2s,5r,6s)-6-Chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

: 228850-81-5
6α-chloropenicillanic acid tert-butyl ester (S)-sulfoxide

: 97729-66-3
6α-chloropenicillanate 1-oxide

Guidance literature:: With trifluoroacetic acid; at 20 ℃; for 1h;
DOI:10.1039/a808587k

Reference yield:

: 20097-86-3
6-chloropenicillanic acid

: 97729-66-3
6-chloro-3,3-dimethyl-4,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Guidance literature:: With sodium molybdate; dihydrogen peroxide; In ethyl acetate; at 0 - 5 ℃; Solvent; Reagent/catalyst;

Reference yield:

: 551-16-6
6-Aminopenicillanic Acid

: 97729-66-3
6-chloro-3,3-dimethyl-4,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1: hydrogenchloride; sodium nitrite / methanol; water / -5 - 5 °C

2: sodium molybdate; dihydrogen peroxide / ethyl acetate / 0 - 5 °C

With hydrogenchloride; sodium molybdate; dihydrogen peroxide; sodium nitrite; In methanol; water; ethyl acetate;