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454451-28-6 molecular structure
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tert-butyl N-(azepan-4-yl)carbamate

ChemBase ID: 308553
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
C(=O)(NC1CCNCCC1)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCNCCC1
InChI:
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
InChIKey:
MIYUNZAWHSSBPU-UHFFFAOYSA-N

Cite this record

CBID:308553 http://www.chembase.cn/molecule-308553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(azepan-4-yl)carbamate
IUPAC Traditional name
tert-butyl N-(azepan-4-yl)carbamate
Synonyms
tert-butyl 4-azepanylcarbamate
CAS Number
454451-28-6
MDL Number
MFCD04038552

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4031676 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2041578  LogD (pH = 7.4) -1.7567174 
Log P 1.0277594  Molar Refractivity 59.5928 cm3
Polarizability 23.692034 Å3 Polar Surface Area 50.36 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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