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498573-81-2 molecular structure
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(2S)-oxolane-2-carboxamide

ChemBase ID: 152935
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

SMILES:
C1C[C@H](OC1)C(=O)N
Canonical SMILES:
NC(=O)[C@@H]1CCCO1
InChI:
InChI=1S/C5H9NO2/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H2,6,7)/t4-/m0/s1
InChIKey:
GXHAENUAJYZNOA-BYPYZUCNSA-N

Cite this record

CBID:152935 http://www.chembase.cn/molecule-152935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-oxolane-2-carboxamide
IUPAC Traditional name
(2S)-oxolane-2-carboxamide
Synonyms
(S)-(-)-Tetrahydrofuran-2-carboxamide
(S)-(-)-四氢呋喃-2-甲酰胺
CAS Number
498573-81-2
MDL Number
MFCD04039924
PubChem SID
162247077
24880673
PubChem CID
11366972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
573310 external link Add to cart Please log in.
Data Source Data ID
PubChem 11366972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.747025  H Acceptors
H Donor LogD (pH = 5.5) -0.5866561 
LogD (pH = 7.4) -0.5866561  Log P -0.5866561 
Molar Refractivity 28.2056 cm3 Polarizability 11.166473 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-86 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -75°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C5H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 573310 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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