7-Bromoacetylaminocephalosporanic acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C12H13BrN2O6S
Molecular Weight	393.21
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 7-Bromoacetylaminocephalosporanic acid

Structure Search

SMILES

CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CBr)C2=O)C(O)=O

InChI

InChIKey=VDMWZOLTJWUSJT-LDYMZIIASA-N

InChI=1S/C12H13BrN2O6S/c1-5(16)21-3-6-4-22-11-8(14-7(17)2-13)10(18)15(11)9(6)12(19)20/h8,11H,2-4H2,1H3,(H,14,17)(H,19,20)/t8-,11-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C12H13BrN2O6S
Molecular Weight	393.21
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:09:18 GMT 2025` Edited by `admin` on `Wed Apr 02 17:09:18 GMT 2025`
Record UNII	4N6P66J4H2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

7-Bromoacetylaminocephalosporanic acid

Systematic Name

English

Cefathiamidine Impurity 1

Preferred Name

English

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-, (6R,7R)-

Systematic Name

English

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-, (6R-trans)-

Systematic Name

English

(6R,7R)-3-[(Acetyloxy)methyl]-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systematic Name

English

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(2-bromoacetyl)amino]-8-oxo-, (6R,7R)-

Systematic Name

English

7-(2-Bromoacetamido)cephalosporanic acid

Systematic Name

English

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(2-bromoacetamido)-3-(hydroxymethyl)-8-oxo-, acetate (ester)

Systematic Name

English

Code System Code Type Description

PUBCHEM

12962225

Created by admin on Wed Apr 02 17:09:19 GMT 2025 , Edited by admin on Wed Apr 02 17:09:19 GMT 2025

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EPA CompTox

DTXSID90514080

Created by admin on Wed Apr 02 17:09:19 GMT 2025 , Edited by admin on Wed Apr 02 17:09:19 GMT 2025

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FDA UNII

4N6P66J4H2

Created by admin on Wed Apr 02 17:09:19 GMT 2025 , Edited by admin on Wed Apr 02 17:09:19 GMT 2025

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CAS

26973-80-8

Created by admin on Wed Apr 02 17:09:19 GMT 2025 , Edited by admin on Wed Apr 02 17:09:19 GMT 2025

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