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4384-79-6 molecular structure
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2-(1H-indol-3-yl)(1-14C)acetic acid

ChemBase ID: 131178
Molecular Formular: C10H9NO2
Molecular Mass: 177.17650199
Monoisotopic Mass: 177.06657052
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C[14C](=O)O
Canonical SMILES:
O[14C](=O)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i10+2
InChIKey:
SEOVTRFCIGRIMH-HRVHXUPCSA-N

Cite this record

CBID:131178 http://www.chembase.cn/molecule-131178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-indol-3-yl)(1-14C)acetic acid
IUPAC Traditional name
1H-indol-3-yl(14C)acetic acid
Synonyms
Indole-3-acetic acid-carboxy-14C
CAS Number
4384-79-6
MDL Number
MFCD00079389
PubChem SID
24896135
162225456
PubChem CID
12196823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I8262 external link Add to cart Please log in.
Data Source Data ID
PubChem 12196823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6618505  H Acceptors
H Donor LogD (pH = 5.5) 0.81362313 
LogD (pH = 7.4) -0.96409625  Log P 1.7097561 
Molar Refractivity 48.4521 cm3 Polarizability 19.722364 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
aqueous ethanol solution expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
R expand Show data source
UN Number
2910 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
7-16 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
2-8°C expand Show data source
Extent of Labeling
1-15 mCi per mmol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I8262 external link
包装
sealed ampule
Physical form
Acetone: ethanol (1:9) solution

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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