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125404-24-2 molecular structure
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2-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 38166
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C(C(CO)(C)C)N1C(=O)c2c(C1=O)cccc2
Canonical SMILES:
OCC(CN1C(=O)c2c(C1=O)cccc2)(C)C
InChI:
InChI=1S/C13H15NO3/c1-13(2,8-15)7-14-11(16)9-5-3-4-6-10(9)12(14)17/h3-6,15H,7-8H2,1-2H3
InChIKey:
JGBKYGFUCFYSMT-UHFFFAOYSA-N

Cite this record

CBID:38166 http://www.chembase.cn/molecule-38166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(3-hydroxy-2,2-dimethylpropyl)isoindole-1,3-dione
Synonyms
2-(3-Hydroxy-2,2-dimethylpropyl)-1H-isoindole-1,3-(2H)-dione
CAS Number
125404-24-2
MDL Number
MFCD12028464
PubChem SID
161001473
PubChem CID
25220856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 25220856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.086603  H Acceptors
H Donor LogD (pH = 5.5) 1.258632 
LogD (pH = 7.4) 1.258632  Log P 1.258632 
Molar Refractivity 64.1285 cm3 Polarizability 23.977846 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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