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114460-08-1 | Benzenamine, 4-(8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-
CAS No: 114460-08-1 Catalog No: AG000EEZ MDL No:MFCD00153804
Product Description
Catalog Number:
AG000EEZ
Chemical Name:
Benzenamine, 4-(8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-
CAS Number:
114460-08-1
Molecular Formula:
C17H17N3O2
Molecular Weight:
295.3358
MDL Number:
MFCD00153804
IUPAC Name:
4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
InChI:
InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3
InChI Key:
AQTITSBNGSVQNZ-UHFFFAOYSA-N
SMILES:
CC1NN=C(c2c(C1)cc1OCOc1c2)c1ccc(cc1)N
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.132g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
295.342g/mol
Monoisotopic Mass:
295.132g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
68.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum. | Nature chemical biology 20091001 |
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