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66866-39-5 molecular structure
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2-(5-hydroxy-1H-indol-3-yl)acetic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 133639
Molecular Formular: C22H32N2O3
Molecular Mass: 372.50108
Monoisotopic Mass: 372.24129289
SMILES and InChIs

SMILES:
c1cc2c(cc1O)c(c[nH]2)CC(=O)O.C1CCC(CC1)NC1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.OC(=O)Cc1c[nH]c2c1cc(O)cc2
InChI:
InChI=1S/C12H23N.C10H9NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h11-13H,1-10H2;1-2,4-5,11-12H,3H2,(H,13,14)
InChIKey:
NIDSGTAJKGNSEN-UHFFFAOYSA-N

Cite this record

CBID:133639 http://www.chembase.cn/molecule-133639.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; N-cyclohexylcyclohexanamine
IUPAC Traditional name
dicha; hydroxyindoleacetic acid
Synonyms
5-HIAA
5-Hydroxyindole-3-acetic acid (dicyclohexylammonium) salt
CAS Number
66866-39-5
MDL Number
MFCD00069704
PubChem SID
162227916
PubChem CID
71308694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H2255 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308694 external link

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 Product Information Bioassay(PubChem)
Apperance
white crystalline expand Show data source
German water hazard class
3 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
Purity
≥98% (GC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H2255 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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