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154740-93-9 molecular structure
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4-(azepan-1-yl)-4-oxobutanoic acid

ChemBase ID: 21866
Molecular Formular: C10H17NO3
Molecular Mass: 199.24688
Monoisotopic Mass: 199.12084341
SMILES and InChIs

SMILES:
N1(C(=O)CCC(=O)O)CCCCCC1
Canonical SMILES:
O=C(N1CCCCCC1)CCC(=O)O
InChI:
InChI=1S/C10H17NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h1-8H2,(H,13,14)
InChIKey:
NQZZZROTIKCZGY-UHFFFAOYSA-N

Cite this record

CBID:21866 http://www.chembase.cn/molecule-21866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(azepan-1-yl)-4-oxobutanoic acid
IUPAC Traditional name
4-(azepan-1-yl)-4-oxobutanoic acid
Synonyms
4-(1-Azepanyl)-4-oxobutanoic acid
4-Azepan-1-yl-4-oxobutanoic acid
CAS Number
154740-93-9
MDL Number
MFCD00594274
PubChem SID
160985173
PubChem CID
4658210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4658210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6316934  H Acceptors
H Donor LogD (pH = 5.5) -0.38566044 
LogD (pH = 7.4) -2.1627736  Log P 0.53686136 
Molar Refractivity 51.8956 cm3 Polarizability 20.189966 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.711 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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