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3-Pyridinol, 2-(1H-benzimidazol-2-yl)-
CAS:
5004-83-1
MW:
211.22
MF:
C12H9N3O
 
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Names and ldentifier
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
3-Pyridinol, 2-(1H-benzimidazol-2-yl)-
1.2 Synonyms
2-(1H-benzimidazol-2-yl)-3-Pyridinol; 2-(1H-Benzimidazol-2-yl)pyridin-3-ol; 2-(1H-benzo[d]imidazol-2-yl)pyridin-3-ol; 2-(1H-benzoimidazol-2-yl)-pyridin-3-ol; 2-(3'-hydroxy-2'-pyridyl)benzimidazole; 3-pyridinol,2-(1h-benzo[d]imidazol-2-yl)-; BDBM50180748; CHEMBL372398; CTK1G7527; DTXSID90469127; ZINC13679468;
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1.3 CAS No.
5004-83-1
1.4 CID
135453186
1.5 Molecular Formula
C12H9N3O
1.6 Inchi
InChI=1S/C12H9N3O/c16-10-6-3-7-13-11(10)12-14-8-4-1-2-5-9(8)15-12/h1-7,16H,(H,14,15)
1.7 InChkey
SRYNFTOUOFLELK-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC=N3)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC=N3)O
2. Synthesis Route
5004-83-1
Total: 1 Synthesis Route
874-24-8
116 Suppliers
95-54-5
177 Suppliers
5004-83-1
3. Precursor and Product
precursor:
874-24-8
95-54-5
4. Computed Properties
Molecular Weight:
211.22g/mol
Molecular Formula:
C
12
H
9
N
3
O
Compound Is Canonicalized:
True
Exact Mass:
1.8
XLogP3-AA:
211.074561919
Monoisotopic Mass:
211.074561919
Complexity:
248
Rotatable Bond Count:
1
Hydrogen Bond Donor Count:
2
Hydrogen Bond Acceptor Count:
3
Topological Polar Surface Area:
61.8
Heavy Atom Count::
16
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgAQCAAACAzBlwQ91rbJkgCgATZnZASCgC2xcqAJ2SA/fJiKbuLSmZOUcAhu0BPY2CcwAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
5. Realated Product Infomation
Pyridinol nitrosocarbamate
cas:71799-98-9
4-Pyridinol hydrate
cas:158868-14-5
3-Nitro-2-pyridinol
cas:6332-56-5
2-Pyridinol-1-oxide
cas:13161-30-3
5-Chloro-3-pyridinol
cas:74115-12-1
3,5,6-Trichloro-2-pyridinol
cas:6515-38-4
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2.
Synthesis Route
3.
Precursor and Product
4.
Computational chemical data
5.
Realated Product Infomation
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