Home > Compound List > Compound details
1305711-40-3 molecular structure
click picture or here to close

methyl 1,3-benzoxazole-6-carboxylate

ChemBase ID: 292397
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
COC(=O)c1cc2c(cc1)nco2
Canonical SMILES:
COC(=O)c1ccc2c(c1)ocn2
InChI:
InChI=1S/C9H7NO3/c1-12-9(11)6-2-3-7-8(4-6)13-5-10-7/h2-5H,1H3
InChIKey:
QIZBJGJDALUIEN-UHFFFAOYSA-N

Cite this record

CBID:292397 http://www.chembase.cn/molecule-292397.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1,3-benzoxazole-6-carboxylate
IUPAC Traditional name
methyl 1,3-benzoxazole-6-carboxylate
Synonyms
Methyl benzo[d]oxazole-6-carboxylate
CAS Number
1305711-40-3
PubChem SID
180677928
PubChem CID
21555379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241218 Please log in.
Data Source Data ID
PubChem 21555379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3233418  LogD (pH = 7.4) 1.3233423 
Log P 1.3233423  Molar Refractivity 44.7484 cm3
Polarizability 18.254107 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle