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375853-98-8 molecular structure
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tert-butyl N-[1-(3-bromophenyl)ethyl]carbamate

ChemBase ID: 289985
Molecular Formular: C13H18BrNO2
Molecular Mass: 300.19152
Monoisotopic Mass: 299.05209082
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)NC(c1cccc(Br)c1)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1cccc(c1)Br)C
InChI:
InChI=1S/C13H18BrNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)
InChIKey:
WWNQMGYJYMXOEU-UHFFFAOYSA-N

Cite this record

CBID:289985 http://www.chembase.cn/molecule-289985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[1-(3-bromophenyl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[1-(3-bromophenyl)ethyl]carbamate
Synonyms
tert-Butyl (1-(3-bromophenyl)ethyl)carbamate
tert-butyl 1-(3-bromophenyl)ethylcarbamate
CAS Number
375853-98-8
PubChem SID
180675516
PubChem CID
20744379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20744379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.530022  H Acceptors
H Donor LogD (pH = 5.5) 3.7764392 
LogD (pH = 7.4) 3.776439  Log P 3.7764392 
Molar Refractivity 71.446 cm3 Polarizability 27.888979 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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