2-Carbethoxy-3- (2-thienyl) propionic acid

CAT: 0127-OR1059665-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1059665-01Size:100 mg

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CAS Number

143468-96-6

MDL Number

MFCD01862198

Purity

98%

Smiles

O=C(O)C(C(OCC)=O)CC1=CC=CS1

Chemical Information

Ethyl 2-carboxy-3-(2-thienyl)propionate

CAS Number	143468-96-6
PubChem CID	14952883
IUPAC Name	3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
Molecular Formula	C10H12O4S
Molecular Weight	228.27
XLogP	1.9
Topological Polar Surface Area	91.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	15
Formal Charge	0
Complexity	242

SMILES

CCOC(=O)C(CC1=CC=CS1)C(=O)O

InChI

InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)

InChIKey

PMJNEQWWZRSFCE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 143468-96-6

CID: 14952883

Formula: C10H12O4S

MW: 228.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.27
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	228.04563003
Monoisotopic Mass	228.04563003
Topological Polar Surface Area	91.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	242
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1010644-01	3- (2-Thienyl) Propionic Acid
OR471305	2-Cyano-3- (2-thienyl) propanoic acid
OR77392-01	Fmoc- (S) -3-Amino-3- (3-thienyl) -propionic acid
OR310834	2- (Acetylamino) -3- (2-thienyl) -2-propenoic acid
BIB6023-01	3-Carbethoxy-2-piperidone
OR1002894-01	3- (2-Thienyl) acrylic acid
OR1010676-01	3- (5-Methyl-2-Thienyl) -2-Propenoic Acid
OR951642-01	3- (3-Thienyl) propanoic acid
OR964201-01	3- (2-Thiazolyl) propionic acid
OR470097	3- (2-Nitrophenoxy) propionic acid

Catalog	Name
GTR19251361-01	3- (2-Thienyl) propionic acid
TAA38946-01	3-Amino-3- (2-thienyl) propionic Acid
MBS9024530-01	(S)-3-Amino-3-(2-thienyl)-propionic acid
MBS9024529-01	(R)-3-Amino-3-(2-thienyl)-propionic acid
sc-296210	(R) -3-Amino-3- (2-thienyl) propionic acid
sc-327673A	Fmoc-3-amino-3- (2-thienyl) -propionic acid
sc-286758A	(S) -3-Amino-3- (2-thienyl) propionic acid
CSB-DT4038	(S) -3-Amino-3- (2-thienyl) - propionic acid
CSB-DT4037	(R) -3-Amino-3- (2-thienyl) - propionic acid
CSB-DT4040	Boc- (S) -3-Amino-3- (2-thienyl) -propionic acid