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129822-43-1 molecular structure
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tert-butyl N-(2,4-dimethylphenyl)carbamate

ChemBase ID: 51085
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
C(=O)(Nc1c(cc(cc1)C)C)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1C)C
InChI:
InChI=1S/C13H19NO2/c1-9-6-7-11(10(2)8-9)14-12(15)16-13(3,4)5/h6-8H,1-5H3,(H,14,15)
InChIKey:
QRTZFHHOXLTYQV-UHFFFAOYSA-N

Cite this record

CBID:51085 http://www.chembase.cn/molecule-51085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2,4-dimethylphenyl)carbamate
IUPAC Traditional name
tert-butyl N-(2,4-dimethylphenyl)carbamate
Synonyms
tert-Butyl (2,4-dimethylphenyl)carbamate
CAS Number
129822-43-1
MDL Number
MFCD07127704
PubChem SID
162055848
PubChem CID
4935447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054619 external link Add to cart Please log in.
Data Source Data ID
PubChem 4935447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.263085  H Acceptors
H Donor LogD (pH = 5.5) 3.9110498 
LogD (pH = 7.4) 3.9110491  Log P 3.9110498 
Molar Refractivity 66.4326 cm3 Polarizability 24.949364 Å3
Polar Surface Area 38.33 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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