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38228-97-6 molecular structure
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1-N,2-N-bis(propan-2-yl)benzene-1,2-dicarboxamide

ChemBase ID: 146607
Molecular Formular: C14H20N2O2
Molecular Mass: 248.3208
Monoisotopic Mass: 248.15247789
SMILES and InChIs

SMILES:
CC(C)NC(=O)c1ccccc1C(=O)NC(C)C
Canonical SMILES:
CC(NC(=O)c1ccccc1C(=O)NC(C)C)C
InChI:
InChI=1S/C14H20N2O2/c1-9(2)15-13(17)11-7-5-6-8-12(11)14(18)16-10(3)4/h5-10H,1-4H3,(H,15,17)(H,16,18)
InChIKey:
WYYLYWSIWFBBLG-UHFFFAOYSA-N

Cite this record

CBID:146607 http://www.chembase.cn/molecule-146607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,2-N-bis(propan-2-yl)benzene-1,2-dicarboxamide
IUPAC Traditional name
1-N,2-N-diisopropylbenzene-1,2-dicarboxamide
Synonyms
N,N′-Diisopropylphthalamide
N,N′-二异丙基酞酰胺
CAS Number
38228-97-6
MDL Number
MFCD00274278
PubChem SID
24868744
162240801
PubChem CID
853754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
452971 external link Add to cart Please log in.
Data Source Data ID
PubChem 853754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.896323  H Acceptors
H Donor LogD (pH = 5.5) 1.6686443 
LogD (pH = 7.4) 1.6686444  Log P 1.6686445 
Molar Refractivity 72.343 cm3 Polarizability 27.043566 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-213 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
Linear Formula
C6H4-1,2-[CONHCH(CH3)2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 452971 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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