2-Iodo-6-methoxypyrazine - CAS 58139-03-0

Catalog:	BB029946
Product Name:	2-Iodo-6-methoxypyrazine
CAS:	58139-03-0
Synonyms:	2-iodo-6-methoxypyrazine

Technical Data

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Computed Properties

IUPAC Name:	2-iodo-6-methoxypyrazine
Description:	2-Iodo-6-methoxypyrazine (CAS# 58139-03-0) is a useful research chemical.
Molecular Weight:	236.01
Molecular Formula:	C5H5IN2O
Canonical SMILES:	COC1=CN=CC(=N1)I
InChI:	InChI=1S/C5H5IN2O/c1-9-5-3-7-2-4(6)8-5/h2-3H,1H3
InChI Key:	NSZWVUZALRZRLQ-UHFFFAOYSA-N
Boiling Point:	257.971 °C at 760 mmHg
Purity:	98 %
Density:	1.935 g/cm³
MDL:	MFCD09265494
LogP:	1.08980

Publication Number	Title	Priority Date
US-10336754-B2	Pyrimidinones as factor XIa inhibitors	20141001
US-2016096839-A1	Pyrimidinones as factor xia inhibitors	20141001
US-2016368923-A1	Pyrimidinones as factor xia inhibitors	20141001
US-2018186795-A1	Pyrimidinones as factor xia inhibitors	20141001
US-2020055854-A1	Pyrimidinones as factor xia inhibitors	20141001

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[3149-28-8]
2-Methoxypyrazine
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[1364663-32-0]
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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]; H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	91
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.94466
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	235.94466
Rotatable Bond Count:	1
Topological Polar Surface Area:	35
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6