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64709-57-5 molecular structure
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2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid

ChemBase ID: 231279
Molecular Formular: C13H13ClN2O3
Molecular Mass: 280.70692
Monoisotopic Mass: 280.06146997
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CCl
Canonical SMILES:
ClCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)
InChIKey:
PGTJUXHMJYBSBW-UHFFFAOYSA-N

Cite this record

CBID:231279 http://www.chembase.cn/molecule-231279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid
Synonyms
2-(2-Chloro-acetylamino)-3-(1H-indol-3-yl)-propionic acid
CAS Number
64709-57-5
MDL Number
MFCD00022765
PubChem SID
164287189
PubChem CID
351832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04964 external link Add to cart Please log in.
Data Source Data ID
PubChem 351832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0408225  H Acceptors
H Donor LogD (pH = 5.5) 0.06223796 
LogD (pH = 7.4) -1.6026051  Log P 1.5325675 
Molar Refractivity 70.3998 cm3 Polarizability 28.298698 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Hydrophobicity(logP)
1.643 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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