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34201-01-9 molecular structure
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3,4-dihydro-2H-pyran-2-carboxylic acid

ChemBase ID: 91116
Molecular Formular: C6H8O3
Molecular Mass: 128.12592
Monoisotopic Mass: 128.04734412
SMILES and InChIs

SMILES:
O1C=CCCC1C(=O)O
Canonical SMILES:
OC(=O)C1CCC=CO1
InChI:
InChI=1S/C6H8O3/c7-6(8)5-3-1-2-4-9-5/h2,4-5H,1,3H2,(H,7,8)
InChIKey:
OTLWUWJIIXAOEO-UHFFFAOYSA-N

Cite this record

CBID:91116 http://www.chembase.cn/molecule-91116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-pyran-2-carboxylic acid
IUPAC Traditional name
3,4-dihydro-2H-pyran-2-carboxylic acid
Synonyms
3,4-Dihydro-2H-pyran-2-carboxylic acid
CAS Number
34201-01-9
MDL Number
MFCD06203287
PubChem SID
162077820
PubChem CID
118140

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 118140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8773718  H Acceptors
H Donor LogD (pH = 5.5) -0.95067865 
LogD (pH = 7.4) -2.5483005  Log P 0.6768342 
Molar Refractivity 31.0775 cm3 Polarizability 12.086092 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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