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Home > Nitro Compounds > 860611-80-9
860611-80-9 | 2-[2-(4-benzylpiperazin-1-yl)ethyl]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CAS No: 860611-80-9 Catalog No: AG00IN9Z MDL No:MFCD04124174
Product Description
Catalog Number:
AG00IN9Z
Chemical Name:
2-[2-(4-benzylpiperazin-1-yl)ethyl]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CAS Number:
860611-80-9
Molecular Formula:
C21H24N4O4
Molecular Weight:
396.4397
MDL Number:
MFCD04124174
IUPAC Name:
2-[2-(4-benzylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
InChI:
InChI=1S/C21H24N4O4/c26-21-19(29-20-14-17(25(27)28)6-7-18(20)22-21)8-9-23-10-12-24(13-11-23)15-16-4-2-1-3-5-16/h1-7,14,19H,8-13,15H2,(H,22,26)
InChI Key:
KBFGCINRNPKULA-UHFFFAOYSA-N
SMILES:
O=C1Nc2ccc(cc2OC1CCN1CCN(CC1)Cc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.18g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
396.447g/mol
Monoisotopic Mass:
396.18g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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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