2-Amino-4-(4-iodophenyl)thiazole - CAS 31699-14-6

Catalog:	BB021028
Product Name:	2-Amino-4-(4-iodophenyl)thiazole
CAS:	31699-14-6
Synonyms:	4-(4-iodophenyl)-2-thiazolamine; 4-(4-iodophenyl)-1,3-thiazol-2-amine

Technical Data

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Computed Properties

IUPAC Name:	4-(4-iodophenyl)-1,3-thiazol-2-amine
Description:	2-Amino-4-(4-iodophenyl)thiazole (CAS# 31699-14-6) is a useful research chemical.
Molecular Weight:	302.13
Molecular Formula:	C9H7IN2S
Canonical SMILES:	C1=CC(=CC=C1C2=CSC(=N2)N)I
InChI:	InChI=1S/C9H7IN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChI Key:	CBCNLOOXYGEQQZ-UHFFFAOYSA-N
Boiling Point:	419.9 °C at 760 mmHg
Density:	1.867 g/cm³
LogP:	3.57810

Publication Number	Title	Priority Date
US-2009325987-A1	Quinazolinedione derivatives as trpa1 modulators	20080617
US-7951814-B2	Quinazolinedione derivatives as TRPA1 modulators	20080617
WO-2010004390-A1	Quinazoline dione derivatives as trpa1 modulators	20080617
WO-2009118596-A2	Phthalimide derivatives as trpa1 modulators	20080326
EP-2203435-B1	6, 11-bridged biaryl macrolides	20070917

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GHS Hazard Statement:	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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	301.93747
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	301.93747
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9