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35048-56-7 molecular structure
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2-(2-oxoazepan-1-yl)acetic acid

ChemBase ID: 18638
Molecular Formular: C8H13NO3
Molecular Mass: 171.19372
Monoisotopic Mass: 171.08954328
SMILES and InChIs

SMILES:
N1(C(=O)CCCCC1)CC(=O)O
Canonical SMILES:
OC(=O)CN1CCCCCC1=O
InChI:
InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
InChIKey:
XDUKSLKUCXNKPD-UHFFFAOYSA-N

Cite this record

CBID:18638 http://www.chembase.cn/molecule-18638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxoazepan-1-yl)acetic acid
IUPAC Traditional name
(2-oxoazepan-1-yl)acetic acid
Synonyms
(2-oxoazepan-1-yl)acetic acid
(2-Oxo-azepan-1-yl)-acetic acid
2-(2-oxoazepan-1-yl)acetic acid
CAS Number
35048-56-7
MDL Number
MFCD06357440
PubChem SID
160981945
PubChem CID
3855720

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.047198  H Acceptors
H Donor LogD (pH = 5.5) -1.4530418 
LogD (pH = 7.4) -3.1201916  Log P 0.011187405 
Molar Refractivity 42.4412 cm3 Polarizability 16.539392 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)
Melting Point
115 - 117°C expand Show data source
Hydrophobicity(logP)
0.758 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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