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33070-04-1 molecular structure
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2,3-dihydro-1,4-benzodioxine-2-carboxamide

ChemBase ID: 231949
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
C1(Oc2c(OC1)cccc2)C(=O)N
Canonical SMILES:
NC(=O)C1COc2c(O1)cccc2
InChI:
InChI=1S/C9H9NO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H2,10,11)
InChIKey:
LIQWNOWUUZXEPC-UHFFFAOYSA-N

Cite this record

CBID:231949 http://www.chembase.cn/molecule-231949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxine-2-carboxamide
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxine-2-carboxamide
Synonyms
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid amide
CAS Number
33070-04-1
MDL Number
MFCD00460692
PubChem SID
164287859
PubChem CID
235328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06014 external link Add to cart Please log in.
Data Source Data ID
PubChem 235328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.96596  H Acceptors
H Donor LogD (pH = 5.5) 0.36937532 
LogD (pH = 7.4) 0.36937416  Log P 0.36937532 
Molar Refractivity 44.6675 cm3 Polarizability 17.72224 Å3
Polar Surface Area 61.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
141 - 143°C expand Show data source
Hydrophobicity(logP)
0.461 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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