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944907-33-9 molecular structure
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6-methyl-1,3-benzoxazole-2-carboxylic acid

ChemBase ID: 803332
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
c12oc(nc1ccc(c2)C)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)oc(n2)C(=O)O
InChI:
InChI=1S/C9H7NO3/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey:
SAIZHTVMICFHFA-UHFFFAOYSA-N

Cite this record

CBID:803332 http://www.chembase.cn/molecule-803332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-1,3-benzoxazole-2-carboxylic acid
IUPAC Traditional name
6-methyl-1,3-benzoxazole-2-carboxylic acid
Synonyms
6-METHYL-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID
CAS Number
944907-33-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19995 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19995 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6847525  H Acceptors
H Donor LogD (pH = 5.5) -0.87084574 
LogD (pH = 7.4) -1.6336337  Log P 1.8684146 
Molar Refractivity 44.4977 cm3 Polarizability 17.943296 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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