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4-Hydroxy-3-methoxymandelic Acid-d3

CAT: 0572-TRC-H946332-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H946332-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74495-70-8
Synonyms
Benzeneacetic acid, α,4-dihydroxy-3-(methoxy-d3)- (9CI); 4-Hydroxy-3-methoxy-d3-mandelic acid; 4-Hydroxy-3-methoxymandelic acid-d3; Vanillylmandelic acid-d3; VMA-D3; 4-Hydroxy-3-methoxymandelic acid D3 (methoxy-D3)
Hazard Statement
Causes skin irritation
Smiles
[2H]C([2H])([2H])Oc1cc(ccc1O)C(O)C(=O)O
Molecular Formula
C9 2H3 H7 O5
Molecular Weight
201.191
InChI
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i1D3
Additionnal Information
IUPAC name: 2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzeneacetic acid, alpha,4-dihydroxy-3-(methoxy-d3)-
CAS Number74495-70-8
PubChem CID12358656
IUPAC Name2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid
Molecular FormulaC9H10O5
Molecular Weight201.19
XLogP-0.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity205
SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)C(C(=O)O)O)O
InChI
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i1D3
InChIKey
CGQCWMIAEPEHNQ-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Benzeneacetic acid, alpha,4-dihydroxy-3-(methoxy-d3)-
CAS: 74495-70-8
CID: 12358656
Formula: C9H10O5
MW: 201.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.19
XLogP3-0.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass201.07165365
Monoisotopic Mass201.07165365
Topological Polar Surface Area87 Ų
Heavy Atom Count14
Formal Charge0
Complexity205
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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