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50517-10-7 molecular structure
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3-(6-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid

ChemBase ID: 159148
Molecular Formular: C13H13ClN2O3
Molecular Mass: 280.70692
Monoisotopic Mass: 280.06146997
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(c[nH]2)CC(NC(=O)C)C(=O)O)Cl
Canonical SMILES:
CC(=O)NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)Cl
InChI:
InChI=1S/C13H13ClN2O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-5-9(14)2-3-10(8)11/h2-3,5-6,12,15H,4H2,1H3,(H,16,17)(H,18,19)
InChIKey:
LCLMWFCLWYOLIO-UHFFFAOYSA-N

Cite this record

CBID:159148 http://www.chembase.cn/molecule-159148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid
IUPAC Traditional name
3-(6-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid
Synonyms
N-Acetyl-6-chloro-DL-tryptophan
N-Acetyl 6-Chlorotryptophan
CAS Number
50517-10-7
PubChem SID
162253283
PubChem CID
12878521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168430 external link Add to cart
PubChem 12878521 external link
Data Source Data ID Price
TRC
A168430 external link Add to cart Please log in.
Data Source Data ID
PubChem 12878521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8445501  H Acceptors
H Donor LogD (pH = 5.5) -0.05991477 
LogD (pH = 7.4) -1.6420873  Log P 1.5992683 
Molar Refractivity 70.4514 cm3 Polarizability 28.345158 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
170-173°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A168430 external link
A derivative of 6-Chlorotryptophan.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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