Home > Compound List > Compound details
25503-90-6 molecular structure
click picture or here to close

1-acetylpiperidine-4-carboxylic acid

ChemBase ID: 11760
Molecular Formular: C8H13NO3
Molecular Mass: 171.19372
Monoisotopic Mass: 171.08954328
SMILES and InChIs

SMILES:
CC(=O)N1CCC(CC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)C
InChI:
InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKey:
WFCLWJHOKCQYOQ-UHFFFAOYSA-N

Cite this record

CBID:11760 http://www.chembase.cn/molecule-11760.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-acetylpiperidine-4-carboxylic acid
Synonyms
1-ACETYL-4-PIPERIDINECARBOXYLIC ACID
1-Acetylpiperidine-4-carboxylic acid
Acetylisonipecotic acid
N-Acetylisonipecotic acid
1-Acetylpiperidine-4-carboxylic acid
1-Acetyl-4-piperidinecarboxylic Acid
4-Acetylpiperidine-1-carboxylic Acid
N-Acetylisonipecotinic acid
N-Acetylpiperidine-4-carboxylic Acid
1-Acetylisonipecotic Acid
Ac-DL-Inp-OH
N-乙酰基-4-哌啶羧酸
1-乙酰基-4-哌啶甲酸
1-乙酰基哌啶-4-羧酸
CAS Number
25503-90-6
EC Number
247-049-6
MDL Number
MFCD00023706
Beilstein Number
389577
PubChem SID
24883546
160975067
PubChem CID
117255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.426341  H Acceptors
H Donor LogD (pH = 5.5) -1.6171569 
LogD (pH = 7.4) -3.3773835  Log P -0.5098255 
Molar Refractivity 42.6412 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
180°C expand Show data source
180-182°C expand Show data source
180-183°C expand Show data source
180-184 °C(lit.) expand Show data source
180-184°C expand Show data source
Partition Coefficient
-0.278 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38-43 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C8H13NO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05221567 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 647756 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for synthesis of:
• Triazole derivatives1
• Antiproliferative agents2
• CDK inhibitors3
• CCR5 antagonists for HIV treatment4
• nhNK1 antagonists5
• Piperidine derivatives6
Toronto Research Chemicals - A179540 external link
Metabolite fingerprinting in transgenic Nicotiana tabacum altered by the Escherichia coli glutamate dehydrogenase gene. A synthetic intermediate in the preparation of CNS depressants.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mungur, R., et al.: J. Biomed. Biotechnol., 2, 198 (2005)
  • • Young, J., et al.: Bioorg. Med. Chem. Lett., 17, 5310 (2005)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle