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3,4-Dihydroxyhippuric Acid

CAT: 0572-TRC-D452865-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D452865-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16533-60-1
Synonyms
N-Protocatechuoylglycine; Protocatechuylglycine;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
OC1=C(O)C=CC(C(NCC(O)=O)=O)=C1
Molecular Formula
C9H9NO5
Molecular Weight
211.17
InChI
InChI=1S/C9H9NO5/c11-6-2-1-5(3-7(6)12)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
Additionnal Information
IUPAC name: (3,4-dihydroxybenzoyl)glycine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4-Dihydroxyhippuric Acid
CAS Number16533-60-1
PubChem CID22623839
IUPAC Name2-[(3,4-dihydroxybenzoyl)amino]acetic acid
Molecular FormulaC9H9NO5
Molecular Weight211.17
XLogP0.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity255
SMILES
C1=CC(=C(C=C1C(=O)NCC(=O)O)O)O
InChI
InChI=1S/C9H9NO5/c11-6-2-1-5(3-7(6)12)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
InChIKey
QVGDKHUNWDVPOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dihydroxyhippuric Acid
CAS: 16533-60-1
CID: 22623839
Formula: C9H9NO5
MW: 211.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight211.17
XLogP30.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass211.04807239
Monoisotopic Mass211.04807239
Topological Polar Surface Area107 Ų
Heavy Atom Count15
Formal Charge0
Complexity255
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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