7-Amino-3-chloro cephalosporanic acid
- Iupac Name：(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- CAS No.: 53994-69-7
- Molecular Weight：234.654
- Modify Date.: 2022-11-22 17:09
- Introduction: 7-Amino-3-chloro cephalosporanic acid is used as an intermediate in the preparation of semi-synthetic cephalosprin antibiotics. 7-Amino-3-chloro cephalosporanic acidSupplier
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1. Names and Identifiers
- 1.1 Name
- 7-Amino-3-chloro cephalosporanic acid
- 1.2 Synonyms
(6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-Ammonio-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (6R-trans)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3-Chloro-7-amino-3-cephem-4-carboxylic acid 5-Thia-1-azabicyclo[4.2.0]oct-2-en-7-aminium, 2-carboxy-3-chloro-8-oxo-, inner salt, (6R,7R)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R,7R)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R-trans)- 7-ACCA 7-AMINO-3-CHLORO CEPHALOSPORANIC ACID 7-AMINO-3-CHLORO-3-CEPHEM-4-CARBOXYLIC ACID 7-amino-3-chloro-8-oxo-,(6R,7R)-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid 7-AMINO-3-CHLORO-8-OXO-5-THIA-1-AZA-BICYCLO-[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID 7-Amino-3-chlorocephalosporanic acid 7-amino-3-coloro-3-cephem-4-carboxylic acid 7β-Amino-3-chloro-3-cephem-4-carboxylic acid Cefaclor Impurity 2(Cefaclor EP Impurity B) EINECS 258-907-4 MFCD03650764
- 1.3 CAS No.
- 53994-69-7
- 1.4 CID
- 6998927
- 1.5 EINECS(EC#)
- 258-907-4
- 1.6 Molecular Formula
- C7H7ClN2O3S (isomer)
- 1.7 Inchi
- InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1
- 1.8 InChkey
- OQSAFIZCBAZPMY-AWFVSMACSA-N
- 1.9 Canonical Smiles
- C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)Cl
- 1.10 Isomers Smiles
- C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)Cl
2. Properties
- 2.1 Density
- 1.81
- 2.1 Melting point
- 230°C (dec.)
- 2.1 Boiling point
- 498.9°Cat760mmHg
- 2.1 Refractive index
- 1.735
- 2.1 Flash Point
- 255.5°C
- 2.1 Precise Quality
- 233.98700
- 2.1 PSA
- 108.93000
- 2.1 logP
- 0.40200
- 2.1 Appearance
- Pale Yellow Solid
- 2.2 Chemical Properties
- Pale Yellow Solid
- 2.3 pKa
- 1.87±0.50(Predicted)
3. Use and Manufacturing
- 3.1 GHS Classification
- Signal: Danger
GHS Hazard Statements
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P261, P272, P280, P285, P302+P352, P304+P341, P321, P333+P313, P342+P311, P363, and P501
- 3.2 Methods of Manufacturing
- Formulated NaBH4 aqueous solution: 16.56g H2O + 4.73g NaBH4 (0.125mol), Stir and dissolve, and control the temperature between 5 and 10 C.Into a 500 mL four-necked flask, put methanol (117.35 g), water (117.35 g), and To the reactor was added 100 ml of a dichloromethane solvent, Temperature control is 25C , Accurately weigh 20.00g
- 3.3 Usage
- 7-Amino-3-chloro cephalosporanic acid is used as an intermediate in the preparation of semi-synthetic cephalosprin antibiotics. 7-Amino-3-chloro cephalosporanic acidSupplier
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H317
- 4.1 Caution Statement
- P261, P272, P280, P285, P302+P352, P304+P341, P321, P333+P313, P342+P311, P363, P501
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin sensitization, Category 1
Respiratory sensitization, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Danger |
| Hazard statement(s) | H317 May cause an allergic skin reaction H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled |
| Precautionary statement(s) | |
| Prevention | P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P284 [In case of inadequate ventilation] wear respiratory protection. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/... |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Other Information
- 6.0 Storage Conditions
- Formulated NaBH4 aqueous solution: 16.56g H2O + 4.73g NaBH4 (0.125mol), Stir and dissolve, and control the temperature between 5 and 10 C.Into a 500 mL four-necked flask, put methanol (117.35 g), water (117.35 g), and To the reactor was added 100 ml of a dichloromethane solvent, Temperature control is 25C , Accurately weigh 20.00g
7. Computational chemical data
- Molecular Weight: 234.654g/mol
- Molecular Formula: C7H7ClN2O3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 233.9865910
- Monoisotopic Mass: 233.9865910
- Complexity: 357
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 109
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBjMABEAAAAAAAAAAAAAABYAAAAAAAgAAAAAAAQAAAAAAAAHgYQCAAACCrFwASACANAAgiIAAXQWAAAAABAABAACIGIAEACRAggACAUEAAAFgCwEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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9. Realated Product Infomation
![7-[[[(CyanoMethyl)thio]acetyl]aMino]-7-Methoxy Cephalosporanic Acid](https://structimg.guidechem.com/3/3/1583462.png)
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