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4507-57-7 molecular structure
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methyl 1-aminocyclohexane-1-carboxylate

ChemBase ID: 19297
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
C(=O)(C1(N)CCCCC1)OC
Canonical SMILES:
COC(=O)C1(N)CCCCC1
InChI:
InChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3
InChIKey:
KRDTUMQGDPZWMF-UHFFFAOYSA-N

Cite this record

CBID:19297 http://www.chembase.cn/molecule-19297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-aminocyclohexane-1-carboxylate
IUPAC Traditional name
methyl 1-aminocyclohexane-1-carboxylate
Synonyms
1-Amino-cyclohexanecarboxylic acid methyl ester
CAS Number
4507-57-7
MDL Number
MFCD08686793
PubChem SID
160982604
PubChem CID
4048819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 4048819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1300755  LogD (pH = 7.4) 0.54039246 
Log P 1.0258362  Molar Refractivity 41.8265 cm3
Polarizability 17.03371 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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