Basic information
- CAS
30246-33-4- Standard SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)s1- InChIKey
HJSGHKMSDOLGJJ-HZGVNTEJSA-N- Molecular formula
- C11H12N4O3S3
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.00715378
Names & identifiers
- Preferred name
- Cefazolin deacylated
- IUPAC
- (6R,7R)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- 7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylic Acid
- Molecular formula
- C11H12N4O3S3
- Molecular weight
- 344.43
Names & synonyms
30246-33-4(6R,7R)-7-Amino-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidNUA2X3C4S1EINECS 250-099-17-ZACA(6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidEC 250-099-1(6R-trans)-7-Amino-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid7-Amino-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, (6R,7R)-CEFAZOLIN SODIUM IMPURITY A [EP IMPURITY](6R-trans)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-AMINO-3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANYL)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID
Show more names
TDA7-TDACefazolin IMpurity ACefazolin Impurity EP-ACefazolin USP Impurity KCefuroxime nucleus (7-TDA)
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 515
Physicochemical properties
- Melting point
- 174 °C · >174°C (dec.)
- Boiling point
- 678.2 · 678.2±65.0 °C(Predicted)
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- 3 · CHCl3 (Slightly, Heated), DMF (Very Slightly), DMSO (Slightly)
- pka
- 2.52 · 2.52±0.50(Predicted)
- form
- Solid
- color
- Light Yellow to Brown
- InChI
- InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1
- InChIKey
- HJSGHKMSDOLGJJ-HZGVNTEJSA-N
- SMILES
- N12[C@@]([H])([C@H](N)C1=O)SCC(CSC1=NN=C(C)S1)=C2C(O)=O
- FDA UNII
- 2 X3C4S1 · NUA2X3C4S1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (84.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (84.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (15.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (84.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (15.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (84.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 16-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30119
Hazard Classes and CategoriesAcute Tox. 4 (84.6%)；Skin Irrit. 2 (84.6%)；Skin Sens. 1 (15.4%)；Eye Irrit. 2 (84.6%)；Resp. Sens. 1 (15.4%)；STOT SE 3 (84.6%)
Regulatory information
Regulatory InformationStatus: Active Update: 16-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30119
Chemistry & industry
Applications
Uses7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylic Acid is a substrate used in the assessment of immobilized PGA orientation and in the synthesis of beta lactam antibiotics.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉灵灵九生物科技有限公司15623309010
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
5 records
Compound notes
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