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769-11-9 | 2-Chloro-6-Nitroaniline
CAS No: 769-11-9 Catalog No: AG00338Y MDL No:MFCD00179568
Product Description
Catalog Number:
AG00338Y
Chemical Name:
2-Chloro-6-Nitroaniline
CAS Number:
769-11-9
Molecular Formula:
C6H5ClN2O2
Molecular Weight:
172.5691
MDL Number:
MFCD00179568
IUPAC Name:
2-chloro-6-nitroaniline
InChI:
InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
InChI Key:
VOTXWUCYIOPNNR-UHFFFAOYSA-N
SMILES:
O=N(=O)c1cccc(c1N)Cl
EC Number:
212-204-9
NSC Number:
37398
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.004g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.568g/mol
Monoisotopic Mass:
172.004g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. | Journal of medicinal chemistry 20090723 |
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