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24003-67-6 molecular structure
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2-hexanamidoacetic acid

ChemBase ID: 169876
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
C(NC(=O)CCCCC)C(=O)O
Canonical SMILES:
CCCCCC(=O)NCC(=O)O
InChI:
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKey:
UPCKIPHSXMXJOX-UHFFFAOYSA-N

Cite this record

CBID:169876 http://www.chembase.cn/molecule-169876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hexanamidoacetic acid
IUPAC Traditional name
hexanoylglycine
Synonyms
N-(1-Oxohexyl)glycine
Caproylglycine
N-Caproylglycine
NSC 224460
n-Hexanoylglycine
Hexanoyl Glycine
CAS Number
24003-67-6
PubChem SID
162264008
PubChem CID
99463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H281200 external link Add to cart
PubChem 99463 external link
Data Source Data ID Price
TRC
H281200 external link Add to cart Please log in.
Data Source Data ID
PubChem 99463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.251622  H Acceptors
H Donor LogD (pH = 5.5) -0.5643471 
LogD (pH = 7.4) -2.2920659  Log P 0.7056129 
Molar Refractivity 43.8771 cm3 Polarizability 17.246698 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
90-92°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H281200 external link
An acylaminoacid derivative as antipsychotic drug.

REFERENCES

REFERENCES

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  • • Willard, H., et al.: J. Clin. Invest., 65, 690 (1980)
  • • Huang, S., et al.: J. Pharm. Exp. Therap., 298, 264 (1980)
  • • Reihl, P., et al.: J. Biol. Chem., 280, 39809 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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