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117069-75-7 molecular structure
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3-amino-2,3-dihydro-1H-indol-2-one hydrochloride

ChemBase ID: 15867
Molecular Formular: C8H9ClN2O
Molecular Mass: 184.62286
Monoisotopic Mass: 184.0403406
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(C(=O)N2)N.Cl
Canonical SMILES:
O=C1Nc2c(C1N)cccc2.Cl
InChI:
InChI=1S/C8H8N2O.ClH/c9-7-5-3-1-2-4-6(5)10-8(7)11;/h1-4,7H,9H2,(H,10,11);1H
InChIKey:
UWVYGNLXGHBQNO-UHFFFAOYSA-N

Cite this record

CBID:15867 http://www.chembase.cn/molecule-15867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2,3-dihydro-1H-indol-2-one hydrochloride
IUPAC Traditional name
3-amino-1,3-dihydroindol-2-one hydrochloride
Synonyms
3-Amino-1,3-dihydro-2H-indol-2-one hydrochloride
3-Amino-1,3-dihydro-2H-indol-2-one hydrochloride
3-aminoindolin-2-one hydrochloride
CAS Number
117069-75-7
MDL Number
MFCD00463398
PubChem SID
160979174
PubChem CID
355289

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.687211  H Acceptors
H Donor LogD (pH = 5.5) -1.728637 
LogD (pH = 7.4) -0.111373186  Log P 0.25000992 
Molar Refractivity 42.5806 cm3 Polarizability 15.997058 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
-0.165 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source
Empirical Formula (Hill Notation)
C8H9ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00797 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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