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50402-83-0 molecular structure
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2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid

ChemBase ID: 262196
Molecular Formular: C12H10O4
Molecular Mass: 218.2054
Monoisotopic Mass: 218.0579088
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1cc(=O)oc2c1ccc(c2)C
InChI:
InChI=1S/C12H10O4/c1-7-2-3-9-8(5-11(13)14)6-12(15)16-10(9)4-7/h2-4,6H,5H2,1H3,(H,13,14)
InChIKey:
VDQLZKYCWITDPF-UHFFFAOYSA-N

Cite this record

CBID:262196 http://www.chembase.cn/molecule-262196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid
IUPAC Traditional name
(7-methyl-2-oxochromen-4-yl)acetic acid
Synonyms
(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid
2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid
CAS Number
50402-83-0
MDL Number
MFCD00458353
PubChem SID
164318106
PubChem CID
370162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 370162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8584933  H Acceptors
H Donor LogD (pH = 5.5) 0.0747777 
LogD (pH = 7.4) -1.5140377  Log P 1.7205025 
Molar Refractivity 57.1382 cm3 Polarizability 21.690525 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Hydrophobicity(logP)
1.183 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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