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509-84-2 molecular structure
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methyl azepane-4-carboxylate

ChemBase ID: 799525
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N1CCC(CCC1)C(=O)OC
Canonical SMILES:
COC(=O)C1CCNCCC1
InChI:
InChI=1S/C8H15NO2/c1-11-8(10)7-3-2-5-9-6-4-7/h7,9H,2-6H2,1H3
InChIKey:
BFCUJOACQSXTBK-UHFFFAOYSA-N

Cite this record

CBID:799525 http://www.chembase.cn/molecule-799525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl azepane-4-carboxylate
IUPAC Traditional name
methyl azepane-4-carboxylate
Synonyms
methyl azepane-4-carboxylate
CAS Number
509-84-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14159 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14159 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.746281  LogD (pH = 7.4) -2.015223 
Log P 0.4706949  Molar Refractivity 42.4454 cm3
Polarizability 17.03371 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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