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207555-89-3 molecular structure
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tert-butyl N-(4-bromo-3-oxobutyl)carbamate

ChemBase ID: 814196
Molecular Formular: C9H16BrNO3
Molecular Mass: 266.13224
Monoisotopic Mass: 265.03135538
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)CCC(=O)CBr
Canonical SMILES:
BrCC(=O)CCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H16BrNO3/c1-9(2,3)14-8(13)11-5-4-7(12)6-10/h4-6H2,1-3H3,(H,11,13)
InChIKey:
WFZLQFKTGRPAOA-UHFFFAOYSA-N

Cite this record

CBID:814196 http://www.chembase.cn/molecule-814196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-bromo-3-oxobutyl)carbamate
IUPAC Traditional name
tert-butyl N-(4-bromo-3-oxobutyl)carbamate
Synonyms
tert-butyl 4-bromo-3-oxobutylcarbamate
CAS Number
207555-89-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36345 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36345 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.521021  H Acceptors
H Donor LogD (pH = 5.5) 1.6340991 
LogD (pH = 7.4) 1.6340991  Log P 1.6340991 
Molar Refractivity 56.8636 cm3 Polarizability 22.17859 Å3
Polar Surface Area 55.4 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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