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127838-58-8 molecular structure
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4-(hydroxymethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 63402
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
OCc1cc[nH]c(=O)c1
Canonical SMILES:
OCc1cc[nH]c(=O)c1
InChI:
InChI=1S/C6H7NO2/c8-4-5-1-2-7-6(9)3-5/h1-3,8H,4H2,(H,7,9)
InChIKey:
NVWMXLBVGGYAQW-UHFFFAOYSA-N

Cite this record

CBID:63402 http://www.chembase.cn/molecule-63402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
4-(hydroxymethyl)-1H-pyridin-2-one
Synonyms
4-(Hydroxymethyl)-2(1H)-pyridinone
CAS Number
127838-58-8
MDL Number
MFCD17015983
PubChem SID
162029141
PubChem CID
11094610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 11094610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.067168  H Acceptors
H Donor LogD (pH = 5.5) -1.020549 
LogD (pH = 7.4) -1.0206307  Log P -1.020548 
Molar Refractivity 34.102 cm3 Polarizability 12.424553 Å3
Polar Surface Area 49.33 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
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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