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1260827-05-1 | 3-Isoxazolecarboxylic acid, 5-(trifluoromethyl)-, methyl ester
CAS No: 1260827-05-1 Catalog No: AG000RE6 MDL No:MFCD11976683
Product Description
Catalog Number:
AG000RE6
Chemical Name:
3-Isoxazolecarboxylic acid, 5-(trifluoromethyl)-, methyl ester
CAS Number:
1260827-05-1
Molecular Formula:
C6H4F3NO3
Molecular Weight:
195.0961
MDL Number:
MFCD11976683
IUPAC Name:
7-bromo-5-(2-chlorophenyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
InChI:
InChI=1S/C15H12BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7,15,18H,8H2,(H,19,20)
InChI Key:
DGRUSQDROUHISB-UHFFFAOYSA-N
SMILES:
COC(=O)c1noc(c1)C(F)(F)F
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.982g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
351.628g/mol
Monoisotopic Mass:
349.982g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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