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5-HYDROXYINDOLE-3-ACETIC ACID

CAT: 0127-BUP16601Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16601Size:200 mg
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CAS Number
54-16-0
Synonyms
5-HIAA
Purity
=95%
Smiles
OC(=O)CC1=CNC2=CC=C(O)C=C12

Chemical Information

5-Hydroxyindoleacetic Acid

(5-hydroxyindol-3-yl)acetic acid is a member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. It has a role as a drug metabolite, a mouse metabolite and a human metabolite. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.

CAS Number54-16-0
PubChem CID1826
IUPAC Name2-(5-hydroxy-1H-indol-3-yl)acetic acid
Molecular FormulaC10H9NO3
Molecular Weight191.18
XLogP1.1
Topological Polar Surface Area73.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity231
SMILES
C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
InChI
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
InChIKey
DUUGKQCEGZLZNO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxyindoleacetic Acid
CAS: 54-16-0
CID: 1826
Formula: C10H9NO3
MW: 191.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.18
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass191.058243149
Monoisotopic Mass191.058243149
Topological Polar Surface Area73.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity231
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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CS-T-286955-Hydroxyindole-3-acetic Acid
MBS342197-015-Hydroxyindole Acetic Acid
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HY-W008253S15-Hydroxyindole-3-acetic acid-d6
TRC-H953608-1MG5-Hydroxyindole-3-acetic Acid-D2
sc-4886555-Hydroxyindole-3-acetic acid-D5
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