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114960-98-4 molecular structure
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4-(azepan-1-yl)butan-1-ol

ChemBase ID: 21862
Molecular Formular: C10H21NO
Molecular Mass: 171.27984
Monoisotopic Mass: 171.1623143
SMILES and InChIs

SMILES:
N1(CCCCO)CCCCCC1
Canonical SMILES:
OCCCCN1CCCCCC1
InChI:
InChI=1S/C10H21NO/c12-10-6-5-9-11-7-3-1-2-4-8-11/h12H,1-10H2
InChIKey:
VEZPTXHBVDZYHO-UHFFFAOYSA-N

Cite this record

CBID:21862 http://www.chembase.cn/molecule-21862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(azepan-1-yl)butan-1-ol
IUPAC Traditional name
4-(azepan-1-yl)butan-1-ol
Synonyms
4-azepan-1-ylbutan-1-ol
4-(1-Azepanyl)-1-butanol
CAS Number
114960-98-4
MDL Number
MFCD03211285
PubChem SID
160985169
PubChem CID
16641260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16641260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.972566  H Acceptors
H Donor LogD (pH = 5.5) -2.0977788 
LogD (pH = 7.4) -1.2887622  Log P 1.3723247 
Molar Refractivity 52.5334 cm3 Polarizability 20.570166 Å3
Polar Surface Area 23.47 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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