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868284-36-0 molecular structure
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1-[(tert-butoxy)carbonyl]azepane-4-carboxylic acid

ChemBase ID: 294024
Molecular Formular: C12H21NO4
Molecular Mass: 243.29944
Monoisotopic Mass: 243.14705816
SMILES and InChIs

SMILES:
O=C(C1CCN(C(=O)OC(C)(C)C)CCC1)O
Canonical SMILES:
O=C(N1CCCC(CC1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-4-5-9(6-8-13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey:
RZQHJTNUKFLYEA-UHFFFAOYSA-N

Cite this record

CBID:294024 http://www.chembase.cn/molecule-294024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]azepane-4-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)azepane-4-carboxylic acid
Synonyms
1-Boc-Azepane-4-carboxylic acid
1-(tert-butoxycarbonyl)azepane-4-carboxylic acid
CAS Number
868284-36-0
MDL Number
MFCD10687156
PubChem SID
180679555
PubChem CID
23160608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23160608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5409274  H Acceptors
H Donor LogD (pH = 5.5) 0.6048109 
LogD (pH = 7.4) -1.1676027  Log P 1.6079938 
Molar Refractivity 62.6714 cm3 Polarizability 24.582556 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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