3-Iodo-4-Methoxy-1H-Indazole - CAS 944898-81-1

Technical Data

IUPAC Name:	3-iodo-4-methoxy-2H-indazole
Description:	3-Iodo-4-Methoxy-1h-Indazole (cas# 944898-81-1) is used in the preparation of (sulfamoylphenyl)indazolyl acetamides and carboxamides as inhibitors of mitotic kinase TTK. It is also an intermediate in the preparation of substituted indazolyl and indolyl acetic acids as prostaglandin D2 receptor 2 (CRTH2) antagonists.
Molecular Weight:	274.06
Molecular Formula:	C8H7IN2O
Canonical SMILES:	COC1=CC=CC2=NNC(=C21)I
InChI:	InChI=1S/C8H7IN2O/c1-12-6-4-2-3-5-7(6)8(9)11-10-5/h2-4H,1H3,(H,10,11)
InChI Key:	WTBLMJGTCGQTPN-UHFFFAOYSA-N
References:	Laufer, R., et al. Bioorg. Med. Chem., 22, 4968 (2014); Eastwood, P., et al. PCT Int. Appl. (2013), WO 2013010881 A1.

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	273.96031
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	273.96031
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2