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68301-75-7 molecular structure
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2-amino-6-methyl-4-oxo-4H-chromene-3-carbaldehyde

ChemBase ID: 36434
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(=O)c(c(o2)N)C=O)C
Canonical SMILES:
O=Cc1c(N)oc2c(c1=O)cc(cc2)C
InChI:
InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)10(14)8(5-13)11(12)15-9/h2-5H,12H2,1H3
InChIKey:
ZUOLPKRXZRWAFV-UHFFFAOYSA-N

Cite this record

CBID:36434 http://www.chembase.cn/molecule-36434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-methyl-4-oxo-4H-chromene-3-carbaldehyde
IUPAC Traditional name
2-amino-6-methyl-4-oxochromene-3-carbaldehyde
Synonyms
2-Amino-6-methyl-4-oxo-4H-chromene-3-carbaldehyde
CAS Number
68301-75-7
MDL Number
MFCD00138945
PubChem SID
160999741
PubChem CID
1478325

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 1478325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.110321  LogD (pH = 7.4) 1.1103294 
Log P 1.1103294  Molar Refractivity 64.4142 cm3
Polarizability 20.443367 Å3 Polar Surface Area 69.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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