Home Other Building Blocks 2,1-Benzisoxazole

2,1-Benzisoxazole

CAS No.:
271-58-9
Catalog Number:
AG003F6I
Molecular Formula:
C7H5NO
Molecular Weight:
119.1207
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$88
- +
5g
98%
In Stock USA
United States
$264
- +
Product Description
Catalog Number:
AG003F6I
Chemical Name:
2,1-Benzisoxazole
CAS Number:
271-58-9
Molecular Formula:
C7H5NO
Molecular Weight:
119.1207
MDL Number:
MFCD00005806
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
Properties