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95388-79-7 molecular structure
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tert-butyl N-(4-chlorobutyl)carbamate

ChemBase ID: 795902
Molecular Formular: C9H18ClNO2
Molecular Mass: 207.69772
Monoisotopic Mass: 207.1026065
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)CCCCCl
Canonical SMILES:
ClCCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H18ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKey:
BEKDZRXUWYOOPU-UHFFFAOYSA-N

Cite this record

CBID:795902 http://www.chembase.cn/molecule-795902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-chlorobutyl)carbamate
IUPAC Traditional name
tert-butyl N-(4-chlorobutyl)carbamate
Synonyms
tert-Butyl (4-chlorobutyl)carbaMate
CAS Number
95388-79-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1046 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1046 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.231624  H Acceptors
H Donor LogD (pH = 5.5) 2.108451 
LogD (pH = 7.4) 2.1084507  Log P 2.108451 
Molar Refractivity 53.6451 cm3 Polarizability 21.069117 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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