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162104790 molecular structure
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tert-butyl N-[1-(2-bromophenyl)cyclopropyl]carbamate

ChemBase ID: 90674
Molecular Formular: C14H18BrNO2
Molecular Mass: 312.20222
Monoisotopic Mass: 311.05209082
SMILES and InChIs

SMILES:
Brc1c(cccc1)C1(CC1)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(NC1(CC1)c1ccccc1Br)OC(C)(C)C
InChI:
InChI=1S/C14H18BrNO2/c1-13(2,3)18-12(17)16-14(8-9-14)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKey:
IWMUKBASLQJYSR-UHFFFAOYSA-N

Cite this record

CBID:90674 http://www.chembase.cn/molecule-90674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[1-(2-bromophenyl)cyclopropyl]carbamate
IUPAC Traditional name
tert-butyl N-[1-(2-bromophenyl)cyclopropyl]carbamate
Synonyms
tert-Butyl [1-(2-bromophenyl)cycloprop-1-yl]carbamate
1-(2-Bromophenyl)-1-[(tert-butoxycarbonyl)amino]cyclopropane
1-(2-Bromophenyl)cyclopropan-1-amine, N-BOC protected
PubChem SID
162104790
PubChem CID
53256952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61239 external link Add to cart Please log in.
Data Source Data ID
PubChem 53256952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.178807  H Acceptors
H Donor LogD (pH = 5.5) 3.7491975 
LogD (pH = 7.4) 3.7491968  Log P 3.7491975 
Molar Refractivity 74.128 cm3 Polarizability 29.005457 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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