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Home > Aldehydes > 179056-81-6
179056-81-6 | Benzaldehyde, 3-(1H-imidazol-5-yl)-
CAS No: 179056-81-6 Catalog No: AG0026QU MDL No:MFCD08056285
Product Description
Catalog Number:
AG0026QU
Chemical Name:
Benzaldehyde, 3-(1H-imidazol-5-yl)-
CAS Number:
179056-81-6
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
MDL Number:
MFCD08056285
IUPAC Name:
3-(1H-imidazol-5-yl)benzaldehyde
InChI:
InChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChI Key:
NQJNBQWWBXJVPN-UHFFFAOYSA-N
SMILES:
O=Cc1cccc(c1)c1cnc[nH]1
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.064g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.187g/mol
Monoisotopic Mass:
172.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Identification of potent virtual leads to design novel indoleamine 2,3-dioxygenase inhibitors: pharmacophore modeling and molecular docking studies. | European journal of medicinal chemistry 20100901 |
| Structure based development of phenylimidazole-derived inhibitors of indoleamine 2,3-dioxygenase. | Journal of medicinal chemistry 20080828 |
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