5-Methoxybenzimidazole - CAS 4887-80-3

Catalog:	BB026606
Product Name:	5-Methoxybenzimidazole
CAS:	4887-80-3
Synonyms:	6-methoxy-1H-benzimidazole; 6-methoxy-1H-benzimidazole

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Computed Properties

IUPAC Name:	6-methoxy-1H-benzimidazole
Description:	6-Methoxy-1H-benzimidazole has been studied for its anti-proliferative activity, and a preliminary in vivo toxicity study against a panel of non-small cell lung cancer cell lines.
Molecular Weight:	148.16
Molecular Formula:	C8H8N2O
Canonical SMILES:	COC1=CC2=C(C=C1)N=CN2
InChI:	InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChI Key:	ILMHAGCURJPNRZ-UHFFFAOYSA-N
Boiling Point:	390.2 °C at 760 mmHg
Density:	1.244 g/cm³
MDL:	MFCD00272526
LogP:	1.57150

Publication Number	Title	Priority Date
WO-2021055591-A1	Substituted benzimidazole carboxamides and their use in the treatment of medical disorders	20190917
WO-2021050556-A1	Compositions and methods for inhibiting ribosome inactivating proteins	20190909
US-10751333-B1	Compositions and kits for omeprazole suspension	20190716
US-2021069167-A1	Compositions and kits for omeprazole suspension	20190716
WO-2020210649-A1	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412

PMID	Publication Date	Title	Journal
26246619	20150825	Anaerobic biosynthesis of the lower ligand of vitamin B12	Proceedings of the National Academy of Sciences of the United States of America
11441022	20011005	Structural investigation of the biosynthesis of alternative lower ligands for cobamides by nicotinate mononucleotide: 5,6-dimethylbenzimidazole phosphoribosyltransferase from Salmonella enterica	The Journal of biological chemistry
4337902	19720601	Bisbenzimidazoles. Potent inhibitors of rhinoviruses	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.063662883
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	148.063662883
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8