5-(3-Fluorophenyl)-1H-tetrazole - CAS 50907-20-5

Catalog:	BB027256
Product Name:	5-(3-Fluorophenyl)-1H-tetrazole
CAS:	50907-20-5
Synonyms:	5-(3-fluorophenyl)-2H-tetrazole; 5-(3-fluorophenyl)-2H-tetrazole

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Computed Properties

IUPAC Name:	5-(3-fluorophenyl)-2H-tetrazole
Description:	5-(3-Fluorophenyl)-1H-tetrazole (CAS# 50907-20-5) is a useful research chemical.
Molecular Weight:	164.14
Molecular Formula:	C7H5FN4
Canonical SMILES:	C1=CC(=CC(=C1)F)C2=NNN=N2
InChI:	InChI=1S/C7H5FN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChI Key:	SEYSTLGMSOLFBD-UHFFFAOYSA-N
Boiling Point:	335.5 °C at 760 mmHg
Density:	1.403 g/cm³
Appearance:	White powder
MDL:	MFCD01075702
LogP:	1.00580

Publication Number	Title	Priority Date
WO-2017175066-A1	Heterocyclic gpr119 agonist compounds	20160408
WO-2012166891-A2	Mu-opioid receptor binding compounds	20110531
WO-2012145361-A1	Modulators of the gpr119 receptor and the treatment of disorders related thereto	20110419
CA-2705368-A1	Azetidines as ep2 antagonists	20071115
EP-2222665-A1	Azetidines as ep2 antagonists	20071115

PMID	Publication Date	Title	Journal
18835718	20081101	Inhibition of the CRM1-mediated nucleocytoplasmic transport by N-azolylacrylates: structure-activity relationship and mechanism of action	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.04982434
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.04982434
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2