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5851-47-8 | 1H-Benzimidazole,2-(1-ethylpropyl)-(9CI)
CAS No: 5851-47-8 Catalog No: AG00EW7R MDL No:MFCD04350273
Product Description
Catalog Number:
AG00EW7R
Chemical Name:
1H-Benzimidazole,2-(1-ethylpropyl)-(9CI)
CAS Number:
5851-47-8
Molecular Formula:
C12H16N2
Molecular Weight:
188.2688
MDL Number:
MFCD04350273
IUPAC Name:
2-pentan-3-yl-1H-benzimidazole
InChI:
InChI=1S/C12H16N2/c1-3-9(4-2)12-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3,(H,13,14)
InChI Key:
QLXNYVPEFIFJIA-UHFFFAOYSA-N
SMILES:
CCC(c1nc2c([nH]1)cccc2)CC
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.131g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.274g/mol
Monoisotopic Mass:
188.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
28.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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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