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1123169-19-6 molecular structure
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1-(hydroxymethyl)cyclobutane-1-carboxamide

ChemBase ID: 60629
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
C1(CCC1)(C(=O)N)CO
Canonical SMILES:
OCC1(CCC1)C(=O)N
InChI:
InChI=1S/C6H11NO2/c7-5(9)6(4-8)2-1-3-6/h8H,1-4H2,(H2,7,9)
InChIKey:
FDUFONMKKOFOQH-UHFFFAOYSA-N

Cite this record

CBID:60629 http://www.chembase.cn/molecule-60629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(hydroxymethyl)cyclobutane-1-carboxamide
IUPAC Traditional name
1-(hydroxymethyl)cyclobutane-1-carboxamide
Synonyms
1-(Hydroxymethyl)cyclobutanecarboxamide
1-(Hydroxymethyl)cyclobutanecarboxamide
CAS Number
1123169-19-6
MDL Number
MFCD12198434
PubChem SID
162026370
PubChem CID
37134548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37134548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.892696  H Acceptors
H Donor LogD (pH = 5.5) -0.5306803 
LogD (pH = 7.4) -0.5306803  Log P -0.5306803 
Molar Refractivity 32.7418 cm3 Polarizability 12.922368 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Empirical Formula (Hill Notation)
C6H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00172 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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