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5399-92-8 | 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
CAS No: 5399-92-8 Catalog No: AG0033Z0 MDL No:MFCD03030404
Product Description
Catalog Number:
AG0033Z0
Chemical Name:
4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
CAS Number:
5399-92-8
Molecular Formula:
C5H3ClN4
Molecular Weight:
154.5571
MDL Number:
MFCD03030404
IUPAC Name:
4-chloro-1H-pyrazolo[3,4-d]pyrimidine
InChI:
InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)
InChI Key:
YMXQUFUYCADCFL-UHFFFAOYSA-N
SMILES:
Clc1ncnc2c1cn[nH]2
NSC Number:
4937
Properties
Complexity:
131
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.005g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
154.557g/mol
Monoisotopic Mass:
154.005g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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