Cefazolin impurity C

CAT: 0926-FC63653-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FC63653-01Size:5 g

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CAS Number

56842-77-4

Smiles

CC1=C (N2[C@@H] ([C@@H] (C2=O) NC (=O) CN3C=NN=N3) SC1) C (=O) O

Molecular Formula

C11H12N6O4S

Molecular Weight

324.32 g/mol

Controlled

Chemical Information

Cefazolin Impurity C

CAS Number	56842-77-4
PubChem CID	129010479
IUPAC Name	(6R,7R)-3-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula	C11H12N6O4S
Molecular Weight	324.32
XLogP	-1.1
Topological Polar Surface Area	156
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	567

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CN3C=NN=N3)SC1)C(=O)O

InChI

InChI=1S/C11H12N6O4S/c1-5-3-22-10-7(9(19)17(10)8(5)11(20)21)13-6(18)2-16-4-12-14-15-16/h4,7,10H,2-3H2,1H3,(H,13,18)(H,20,21)/t7-,10-/m1/s1

InChIKey

DGYURGWZOSQCFG-GMSGAONNSA-N

Chemical Structure

2D Structure

CAS: 56842-77-4

CID: 129010479

Formula: C11H12N6O4S

MW: 324.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	324.32
XLogP3	-1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	324.06407406
Monoisotopic Mass	324.06407406
Topological Polar Surface Area	156 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	567
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes