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52395-92-3 molecular structure
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2-methyl-1,3-benzoxazole-7-carboxylic acid

ChemBase ID: 76719
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
n1c(oc2c1cccc2C(=O)O)C
Canonical SMILES:
Cc1nc2c(o1)c(ccc2)C(=O)O
InChI:
InChI=1S/C9H7NO3/c1-5-10-7-4-2-3-6(9(11)12)8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey:
KDPOFQJHFWJFCB-UHFFFAOYSA-N

Cite this record

CBID:76719 http://www.chembase.cn/molecule-76719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,3-benzoxazole-7-carboxylic acid
IUPAC Traditional name
2-methyl-1,3-benzoxazole-7-carboxylic acid
Synonyms
2-Methylbenzo[d]oxazole-7-carboxylic acid
2-Methyl-1,3-benzoxazole-7-carboxylic acid
CAS Number
52395-92-3
MDL Number
MFCD03308601
PubChem SID
162041622
PubChem CID
594709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0292618  H Acceptors
H Donor LogD (pH = 5.5) -1.3359095 
LogD (pH = 7.4) -2.3705814  Log P 1.1005131 
Molar Refractivity 44.42 cm3 Polarizability 17.933538 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
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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