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25335-74-4 molecular structure
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4-carbamoylbutanoic acid

ChemBase ID: 33183
Molecular Formular: C5H9NO3
Molecular Mass: 131.12986
Monoisotopic Mass: 131.05824315
SMILES and InChIs

SMILES:
C(=O)(N)CCCC(=O)O
Canonical SMILES:
NC(=O)CCCC(=O)O
InChI:
InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
InChIKey:
GTFMAONWNTUZEW-UHFFFAOYSA-N

Cite this record

CBID:33183 http://www.chembase.cn/molecule-33183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carbamoylbutanoic acid
IUPAC Traditional name
glutaramic acid
Synonyms
5-Amino-5-oxopentanoic acid
4-carbamoylbutanoic acid
5-Amino-5-oxopentanoic acid
CAS Number
25335-74-4
MDL Number
MFCD08693400
PubChem SID
160996490
PubChem CID
168356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3600554  H Acceptors
H Donor LogD (pH = 5.5) -1.9294134 
LogD (pH = 7.4) -3.6793272  Log P -0.7608569 
Molar Refractivity 29.9602 cm3 Polarizability 11.793255 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85°C expand Show data source
Hydrophobicity(logP)
-0.861 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C5H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00275 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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