1-Boc-4-iodopyrazole - CAS 121669-70-3

Catalog:	BB005237
Product Name:	1-Boc-4-iodopyrazole
CAS:	121669-70-3
Synonyms:	4-iodo-1-pyrazolecarboxylic acid tert-butyl ester; tert-butyl 4-iodopyrazole-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 4-iodopyrazole-1-carboxylate
Description:	1-Boc-4-iodopyrazole (CAS# 121669-70-3) is a useful research chemical.
Molecular Weight:	294.09
Molecular Formula:	C8H11IN2O2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=C(C=N1)I
InChI:	InChI=1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
InChI Key:	WRCRIGRVTPLDDD-UHFFFAOYSA-N
Appearance:	Solid
Storage:	Keep in dark place, Sealed in dry, 2-8 °C
MDL:	MFCD05663855
LogP:	2.27090

Publication Number	Title	Priority Date
CN-111909090-A	Compound containing abundant alkynyl, preparation method thereof and metal organic framework material	20200826
CN-110698506-A	Synthesis method of pyrazole-4-boronic acid pinacol ester	20191127
US-2020188370-A1	Alk5 inhibitors	20181211
WO-2020123453-A2	Alk5 inhibitors	20181211
TW-202039459-A	Alk5 inhibitors	20181211

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	293.98653
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	293.98653
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2