5-Nitro-1,2-benzisoxazole - CAS 39835-28-4

Catalog:	BB024153
Product Name:	5-Nitro-1,2-benzisoxazole
CAS:	39835-28-4
Synonyms:	5-nitro-1,2-benzoxazole; 5-nitro-1,2-benzoxazole

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	5-nitro-1,2-benzoxazole
Description:	5-Nitro-1,2-benzisoxazole (CAS# 39835-28-4) is a useful research chemical.
Molecular Weight:	164.12
Molecular Formula:	C7H4N2O3
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])C=NO2
InChI:	InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H
InChI Key:	TWOYWCWKYDYTIP-UHFFFAOYSA-N
Boiling Point:	321.7 °C at 760 mmHg
Density:	1.473 g/cm³
MDL:	MFCD06659648
LogP:	2.25920

Publication Number	Title	Priority Date
CN-109574945-A	Isoxazoline derivative and its application in agricultural	20170928
EP-3452045-A1	Methods of treatment and combination therapies using gcase activator heterobicyclic and related compounds	20160504
WO-2017192841-A1	Methods of treatment and combination therapies using gcase activator heterobicyclic and related compounds	20160504
CA-2966583-A1	Substituted pyrazolo(1,5-a)pyrimidines and their use in the treatment of medical disorders	20141106
EP-3215510-A1	Substituted imidazo[1,5-a]pyrimidines and their use in the treatment of medical disorders	20141106

PMID	Publication Date	Title	Journal
21332126	20110405	Role of chemistry versus substrate binding in recruiting promiscuous enzyme functions	Biochemistry
19728702	20100119	Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions	Accounts of chemical research
19860435	20091119	Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions	The journal of physical chemistry. B
19562783	20090810	A study of the influence of ionic liquids properties on the Kemp elimination reaction	Chemistry (Weinheim an der Bergstrasse, Germany)
19132861	20090115	Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination	The journal of physical chemistry. B

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Related Functional Groups

Nitrogen Compounds

[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[55877-31-1]
1-Benzofuran-3-carbonitrile
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[351-28-0]
3'-Fluoroacetanilide
[1328640-88-5]
5-((2,2-Difluoroethoxy)methyl)-1-methyl-3-nitro-1H-pyrazole
[938001-63-9]
9-Chloro-1-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]quinoline

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.02219199
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.02219199
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5