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730996-05-1 molecular structure
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3-(azepan-1-yl)propanoic acid

ChemBase ID: 17536
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
N1(CCC(=O)O)CCCCCC1
Canonical SMILES:
OC(=O)CCN1CCCCCC1
InChI:
InChI=1S/C9H17NO2/c11-9(12)5-8-10-6-3-1-2-4-7-10/h1-8H2,(H,11,12)
InChIKey:
XQLMHRJUEUXBPF-UHFFFAOYSA-N

Cite this record

CBID:17536 http://www.chembase.cn/molecule-17536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(azepan-1-yl)propanoic acid
IUPAC Traditional name
3-(azepan-1-yl)propanoic acid
Synonyms
3-Azepan-1-yl-propionic acid
3-azepan-1-ylpropanoic acid hydrochloride
3-(azepan-1-yl)propanoic acid
3-azepan-1-ylpropanoic acid
CAS Number
730996-05-1
MDL Number
MFCD06208888
MFCD11502900
PubChem SID
160980843
PubChem CID
3163249

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9891274  H Acceptors
H Donor LogD (pH = 5.5) -1.5412426 
LogD (pH = 7.4) -1.530849  Log P -1.5308201 
Molar Refractivity 47.5151 cm3 Polarizability 18.621471 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.176 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
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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