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3- (2,3-Dihydroxyphenyl) propionic acid

CAT: 0926-FD66442-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-FD66442-01Size:250 mg
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CAS Number
3714-73-6
MDL Number
MFCD12923244
Smiles
C1=CC (=C (C (=C1) O) O) CCC (=O) O
Molecular Formula
C9H10O4
Molecular Weight
182.17 g/mol
Controlled
No

Chemical Information

2,3-Dihydroxybenzenepropanoic acid

3-(2,3-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate.

CAS Number3714-73-6
PubChem CID20
IUPAC Name3-(2,3-dihydroxyphenyl)propanoic acid
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP1
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
C1=CC(=C(C(=C1)O)O)CCC(=O)O
InChI
InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
InChIKey
QZDSXQJWBGMRLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dihydroxybenzenepropanoic acid
CAS: 3714-73-6
CID: 20
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880
Monoisotopic Mass182.05790880
Topological Polar Surface Area77.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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