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152605-34-0 molecular structure
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3-amino-2,3-dihydro-1H-inden-1-one hydrochloride

ChemBase ID: 24778
Molecular Formular: C9H10ClNO
Molecular Mass: 183.6348
Monoisotopic Mass: 183.04509163
SMILES and InChIs

SMILES:
C1(=O)c2c(C(C1)N)cccc2.Cl
Canonical SMILES:
O=C1CC(c2c1cccc2)N.Cl
InChI:
InChI=1S/C9H9NO.ClH/c10-8-5-9(11)7-4-2-1-3-6(7)8;/h1-4,8H,5,10H2;1H
InChIKey:
XPLMUHLYLOBJST-UHFFFAOYSA-N

Cite this record

CBID:24778 http://www.chembase.cn/molecule-24778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2,3-dihydro-1H-inden-1-one hydrochloride
IUPAC Traditional name
3-amino-2,3-dihydroinden-1-one hydrochloride
Synonyms
3-amino-2,3-dihydro-1H-inden-1-one hydrochloride
3-Aminoindan-1-one hydrochloride
CAS Number
152605-34-0
MDL Number
MFCD11845790
PubChem SID
160988085
PubChem CID
390198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 390198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.150697  H Acceptors
H Donor LogD (pH = 5.5) -2.232428 
LogD (pH = 7.4) -0.87558985  Log P 0.6547706 
Molar Refractivity 42.7447 cm3 Polarizability 16.699793 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229 - 231°C expand Show data source
Hydrophobicity(logP)
0.48 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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

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