Mitiglinide Impurity 7

CAT: 1299-RM-M200733-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M200733-02Size:25 mg

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CAS Number

3972-36-9

Synonyms

(S) -2-benzylsuccinic acid

Molecular Formula

C11H12O4

Molecular Weight

208.21

Target Alternative Name

Mitiglinide

Product Name Synonym

(S) -2-benzylsuccinic acid

Chemical Information

(S)-2-benzylsuccinic acid

CAS Number	3972-36-9
PubChem CID	446168
IUPAC Name	(2S)-2-benzylbutanedioic acid
Molecular Formula	C11H12O4
Molecular Weight	208.21
XLogP	1.2
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	231

SMILES

C1=CC=C(C=C1)C[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

InChIKey

GTOFKXZQQDSVFH-VIFPVBQESA-N

Chemical Structure

2D Structure

CAS: 3972-36-9

CID: 446168

Formula: C11H12O4

MW: 208.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.21
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	208.07355886
Monoisotopic Mass	208.07355886
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	231
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes