β- (2-Thiazolyl) -DL-alanine

CAT: 0024-sc-285015BSize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-285015BSize:1 g

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CAS Number

1596-65-2

Chemical Information

beta-(2-Thiazolyl)-DL-alanine

CAS Number	1596-65-2
PubChem CID	4684973
IUPAC Name	2-amino-3-(1,3-thiazol-2-yl)propanoic acid
Molecular Formula	C6H8N2O2S
Molecular Weight	172.21
XLogP	-2.3
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	154

SMILES

C1=CSC(=N1)CC(C(=O)O)N

InChI

InChI=1S/C6H8N2O2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-2,4H,3,7H2,(H,9,10)

InChIKey

PXFXXRSFSGRBRT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1596-65-2

CID: 4684973

Formula: C6H8N2O2S

MW: 172.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.21
XLogP3	-2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	172.03064868
Monoisotopic Mass	172.03064868
Topological Polar Surface Area	104 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	154
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