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35677-87-3 molecular structure
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1-acetylpiperidine-2-carboxylic acid

ChemBase ID: 45569
Molecular Formular: C8H13NO3
Molecular Mass: 171.19372
Monoisotopic Mass: 171.08954328
SMILES and InChIs

SMILES:
N1(C(C(=O)O)CCCC1)C(=O)C
Canonical SMILES:
CC(=O)N1CCCCC1C(=O)O
InChI:
InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKey:
JACZWLDAHFCGCC-UHFFFAOYSA-N

Cite this record

CBID:45569 http://www.chembase.cn/molecule-45569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetylpiperidine-2-carboxylic acid
IUPAC Traditional name
1-acetyl-2-carboxypiperidine
Synonyms
1-acetylpiperidine-2-carboxylic acid
1-Acetyl-2-piperidinecarboxylic acid
CAS Number
35677-87-3
MDL Number
MFCD09044120
PubChem SID
162050332
PubChem CID
4472712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4472712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9979887  H Acceptors
H Donor LogD (pH = 5.5) -1.5540503 
LogD (pH = 7.4) -3.202857  Log P -0.042630468 
Molar Refractivity 42.2312 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
137 - 139°C expand Show data source
Hydrophobicity(logP)
0.192 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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