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120157-97-3 molecular structure
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tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate

ChemBase ID: 806656
Molecular Formular: C13H18BrNO2
Molecular Mass: 300.19152
Monoisotopic Mass: 299.05209082
SMILES and InChIs

SMILES:
C(Cc1ccc(cc1)Br)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCCc1ccc(cc1)Br
InChI:
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey:
MRQBIMZMDWOQLF-UHFFFAOYSA-N

Cite this record

CBID:806656 http://www.chembase.cn/molecule-806656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(4-bromophenyl)ethyl]carbamate
Synonyms
N-BOC-2-(4-BROMO-PHENYL)-ETHYLAMINE
CAS Number
120157-97-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24442 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24442 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6654825  H Acceptors
H Donor LogD (pH = 5.5) 3.6485255 
LogD (pH = 7.4) 3.6485255  Log P 3.6485255 
Molar Refractivity 71.7822 cm3 Polarizability 27.891275 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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