2-Hydroxy-4-phenylbutanoic acid

CAT: 0926-EAA26393-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-EAA26393-01Size:1 g

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CAS Number

4263-93-8

MDL Number

MFCD03001752

Smiles

C1=CC=C (C=C1) CCC (C (=O) O) O

Molecular Formula

C10H12O3

Molecular Weight

180.2 g/mol

Controlled

Chemical Information

2-Hydroxy-4-phenylbutyric acid

structure given in first source

CAS Number	4263-93-8
PubChem CID	193387
IUPAC Name	2-hydroxy-4-phenylbutanoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	1.3
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	162

SMILES

C1=CC=C(C=C1)CCC(C(=O)O)O

InChI

InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)

InChIKey

JNJCEALGCZSIGB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4263-93-8

CID: 193387

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	162
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
EAA37463-01	2-Hydroxy-2-methyl-4-phenylbutanoic acid
GAA82841-01	3-Hydroxy-4-phenylbutanoic acid
KBA46869-01	2-Hydroxy-2-phenylbutanoic acid
ACA73150-01	2-Amino-3-hydroxy-4-phenylbutanoic acid
RDA06147-01	2-Hydroxy-3-phenylbutanoic acid
AFC47328-01	2-Hydroxy-2-methyl-3-phenylbutanoic acid
QAA87960-01	2-Hydroxy-3-methyl-2-phenylbutanoic acid
DAA75931-01	3-Hydroxy-3-phenylbutanoic acid
JJC90175-01	4-Methanesulfonyl-2-phenylbutanoic acid
KCA50502	2-Acetamido-4-phenylbutanoic acid

Catalog	Name
OR1055859-01	2-Hydroxy-4-phenylbutanoic acid
OR1002758-01	2-Hydroxy-2-phenylbutanoic acid
OR1047112-01	3-Hydroxy-4-phenylbutanoic acid
OR1039045-01	2-Hydroxy-3-phenylbutanoic acid
418227-01	2-Hydroxy-3-methyl-2-phenylbutanoic acid
421975-01	(2S,3R) -3-Amino-2-hydroxy-4-phenylbutanoic Acid
OR2390-01	4-Phenylbutanoic acid
OR92184-01	2-Bromo-4-phenylbutanoic acid
OR1035138-01	2-Methyl-4-phenylbutanoic acid
OR1007985-01	(2R,3S) -3-Amino-2-Hydroxy-4-Phenylbutanoic Acid