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1187926-96-0 molecular structure
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tert-butyl N-(2-bromo-4,5-dimethylphenyl)carbamate

ChemBase ID: 799214
Molecular Formular: C13H18BrNO2
Molecular Mass: 300.19152
Monoisotopic Mass: 299.05209082
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1c(cc(c(c1)C)C)Br
Canonical SMILES:
O=C(OC(C)(C)C)Nc1cc(C)c(cc1Br)C
InChI:
InChI=1S/C13H18BrNO2/c1-8-6-10(14)11(7-9(8)2)15-12(16)17-13(3,4)5/h6-7H,1-5H3,(H,15,16)
InChIKey:
FTBABQLHJLHLRN-UHFFFAOYSA-N

Cite this record

CBID:799214 http://www.chembase.cn/molecule-799214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-bromo-4,5-dimethylphenyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-bromo-4,5-dimethylphenyl)carbamate
Synonyms
(2-Bromo-4,5-dimethyl-phenyl)-carbamic acid tert-butyl ester
CAS Number
1187926-96-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13524 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13524 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.589421  H Acceptors
H Donor LogD (pH = 5.5) 4.6798024 
LogD (pH = 7.4) 4.6797996  Log P 4.6798024 
Molar Refractivity 74.0554 cm3 Polarizability 27.73942 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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