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271-58-9 | Benzo[c]isoxazole
CAS No: 271-58-9 Catalog No: AG003F6I MDL No:MFCD00005852
Product Description
Catalog Number:
AG003F6I
Chemical Name:
Benzo[c]isoxazole
CAS Number:
271-58-9
Molecular Formula:
C7H5NO
Molecular Weight:
119.1207
MDL Number:
MFCD00005852
IUPAC Name:
2,1-benzoxazole
InChI:
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H
InChI Key:
FZKCAHQKNJXICB-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)noc2
EC Number:
205-980-5
UNII:
58GQ20G9W6
NSC Number:
99331
Properties
Complexity:
105
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
119.037g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
119.123g/mol
Monoisotopic Mass:
119.037g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Identification of potential sites for tryptophan oxidation in recombinant antibodies using tert-butylhydroperoxide and quantitative LC-MS. | PloS one 20110101 |
| Spiro-[indene-1,1'-benzo[e]indolin]-2'-one. | Acta crystallographica. Section E, Structure reports online 20110101 |
| A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes. | The journal of physical chemistry. A 20091203 |
| Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists I: discovery of CCKR1 selectivity in a previously CCKR2-selective lead series. | Bioorganic & medicinal chemistry letters 20091115 |
| Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. | Bioorganic & medicinal chemistry letters 20091115 |
| Toward prediction of alkane/water partition coefficients. | Journal of medicinal chemistry 20080710 |
| A computational study on the kinetics and mechanism for the unimolecular decomposition of o-nitrotoluene. | The journal of physical chemistry. A 20060824 |
| Decomposition of anthranil. Single pulse shock-tube experiments, potential energy surfaces and multiwell transition-state calculations. The role of intersystem crossing. | The journal of physical chemistry. A 20060713 |
| Claimed 2,1-benzisoxazoles are indazalones. | The Journal of organic chemistry 20050204 |
| Formation of quasi-regular compact structure of poly(methacrylic acid) upon an interaction with alpha-chymotrypsin. | Biochimica et biophysica acta 20011217 |
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