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Home > Nitro Compounds > 866133-86-0
866133-86-0 | 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
CAS No: 866133-86-0 Catalog No: AG00IYUN MDL No:MFCD05668818
Product Description
Catalog Number:
AG00IYUN
Chemical Name:
7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
CAS Number:
866133-86-0
Molecular Formula:
C20H22N4O4
Molecular Weight:
382.4131
MDL Number:
MFCD05668818
IUPAC Name:
7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
InChI:
InChI=1S/C20H22N4O4/c25-20-18(28-19-14-16(24(26)27)6-7-17(19)21-20)8-9-22-10-12-23(13-11-22)15-4-2-1-3-5-15/h1-7,14,18H,8-13H2,(H,21,25)
InChI Key:
LNRQVBSXDUFRDM-UHFFFAOYSA-N
SMILES:
O=C1Nc2ccc(cc2OC1CCN1CCN(CC1)c1ccccc1)[N+](=O)[O-]
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.164g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
382.42g/mol
Monoisotopic Mass:
382.164g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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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