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1321-73-9 molecular structure
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2-(5-hydroxy-1H-indol-3-yl)acetic acid

ChemBase ID: 34849
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)O)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c[nH]c2c1cc(O)cc2
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

Cite this record

CBID:34849 http://www.chembase.cn/molecule-34849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-hydroxy-1H-indol-3-yl)acetic acid
IUPAC Traditional name
hydroxyindoleacetic acid
Synonyms
(5-Hydroxy-1H-indol-3-yl)acetic acid
5-HIAA
5-HYDROXYINDOLE-3-ACETIC ACID DICYCLOHEXYLAMMONIUM SALT
5-HYDROXYINDOLE-3-ACETIC ACID
5-Hydroxyindoleacetic acid
2-(5-hydroxy-1H-indol-3-yl)acetic acid
5-Hydroxyindole-3-acetic acid
CAS Number
1321-73-9
66866-39-5
54-16-0
EC Number
200-195-4
MDL Number
MFCD00005639
Beilstein Number
168797
PubChem SID
24278130
160998156
PubChem CID
1826
CHEBI ID
27823
CHEMBL
395915
Chemspider ID
1760
KEGG ID
C05635
MeSH Name
Hydroxyindoleacetic+Acid
Wikipedia Title
5-Hydroxyindoleacetic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2159905  H Acceptors
H Donor LogD (pH = 5.5) 0.102591135 
LogD (pH = 7.4) -1.6193079  Log P 1.4061908 
Molar Refractivity 50.433 cm3 Polarizability 20.32069 Å3
Polar Surface Area 73.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
off-white to purple crystalline expand Show data source
Melting Point
161-163 °C (dec.) expand Show data source
161-164 °C (dec.)(lit.) expand Show data source
Storage Condition
0°C, Desiccate expand Show data source
0°C, Protect from light expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
NL3650000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Gene Information
human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363) expand Show data source
Purity
≥99% expand Show data source
≥98% (TLC) expand Show data source
≥99.0% (HPLC) expand Show data source
98-100% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C10H9NO3 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102004 external link
Dicyclohexylammonium Salt
White crystals
Purity: 99+%
MP Biomedicals - 05205566 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02102005 external link
Free Acid
Purity: 98-100%
Metabolite of serotonin
Light yellow crystals
Sigma Aldrich - H8876 external link
Biochem/physiol Actions
Major serotonin metabolite.
包装
1 g in poly bottle
500 mg in poly tube
100 mg in poly bottle
Sigma Aldrich - 55360 external link
Biochem/physiol Actions
Major serotonin metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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