Mitiglinide Impurity 14

CAT: 1596-AR-M04900-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04900-01Size:10 Units

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CAS Number

111198-55-1

Molecular Formula

C12H14O4

Molecular Weight

222.24

API Name

Mitiglinide

Chemical Information

(2S)-2-benzyl-4-methoxy-4-oxobutanoic acid

CAS Number	111198-55-1
PubChem CID	15439494
IUPAC Name	(2S)-2-benzyl-4-methoxy-4-oxobutanoic acid
Molecular Formula	C12H14O4
Molecular Weight	222.24
XLogP	1.5
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	16
Formal Charge	0
Complexity	243

SMILES

COC(=O)C[C@H](CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C12H14O4/c1-16-11(13)8-10(12(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m0/s1

InChIKey

IEHZYEQBSQBULK-JTQLQIEISA-N

Chemical Structure

2D Structure

CAS: 111198-55-1

CID: 15439494

Formula: C12H14O4

MW: 222.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.24
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	222.08920892
Monoisotopic Mass	222.08920892
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	243
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