3-Hydroxy-2-benzylpropanoic acid

CAT: 0926-GAA81198-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-GAA81198-01Size:25 mg

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CAS Number

6811-98-9

MDL Number

MFCD20638376

Smiles

C1=CC=C (C=C1) CC (CO) C (=O) O

Molecular Formula

C10H12O3

Molecular Weight

180.2 g/mol

Controlled

Chemical Information

2-Benzyl-3-hydroxypropanoic acid

CAS Number	6811-98-9
PubChem CID	562345
IUPAC Name	2-benzyl-3-hydroxypropanoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	1
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)CC(CO)C(=O)O

InChI

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

InChIKey

RDUHFHDKXQBHMH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6811-98-9

CID: 562345

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	1
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
KQB80695-01	(S) -3-Amino-2-benzylpropanoic acid hydrochloride
BBC05551-01	(R) -3-Amino-2-benzylpropanoic acid hydrochloride
ZGB26901	2-hydroxy-3-methoxybenzoic acid, 2-hydroxy-3-methoxybenzoic acid, copper salt
FH36366-01	3-Hydroxy-2-methoxybenzoic acid
FH09748-01	2-Hydroxy-3-methylbutyric acid
RDA06147-01	2-Hydroxy-3-phenylbutanoic acid
FH71354-01	2-Hydroxy-3-methoxybenzoic acid
AAA48815-01	2-Hydroxy-3-methylpentanoic acid
DBA89273-01	3-Hydroxy-2-methylpentanoic acid
FH36869-01	3-Hydroxy-2-nitrobenzoic acid

Catalog	Name
425925	3-Hydroxy-2-benzylpropanoic Acid
OR97858	3-Amino-2-benzylpropanoic acid
OR83171-01	(R) -3-Amino-2-benzylpropanoic acid
AR-R01041-01	3,3'-disulfanediylbis (2-benzylpropanoic acid)
OR1066871-01	(S) -3-Amino-2-benzylpropanoic acid
MBS9024904-01	Fmoc-(S)-3-Amino-2-benzylpropanoic acid
MBS9024903-01	Fmoc-(R)-3-Amino-2-benzylpropanoic acid
MBS9024900-01	(S)-3-Amino-2-benzylpropanoic acid-HCl
CSB-DT4412	(R) -3-Amino-2-benzylpropanoic acid-HCl
CSB-DT4414	Boc- (R) -3-Amino-2- benzylpropanoic acid