4-Methyl-2-pyrimidinecarbonitrile - CAS 77768-02-6

Catalog:	BB036027
Product Name:	4-Methyl-2-pyrimidinecarbonitrile
CAS:	77768-02-6
Synonyms:	4-methyl-2-pyrimidinecarbonitrile; 4-methylpyrimidine-2-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-methylpyrimidine-2-carbonitrile
Description:	4-Methyl-2-pyrimidinecarbonitrile (CAS# 77768-02-6) is a useful research chemical.
Molecular Weight:	119.12
Molecular Formula:	C6H5N3
Canonical SMILES:	CC1=NC(=NC=C1)C#N
InChI:	InChI=1S/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3
InChI Key:	XXQWGLMZNGIYQY-UHFFFAOYSA-N
Boiling Point:	264.9 °C at 760 mmHg
Density:	1.16 g/cm³
LogP:	0.65668

Publication Number	Title	Priority Date
WO-2021032148-A1	Aminopyrazine compounds as hpk1 inhibitor and the use thereof	20190821
WO-2020147705-A1	4-pyridinyl formamide compound or derivative thereof, preparation method therefor, herbicidal composition and use thereof	20190114
WO-2019046944-A1	INHIBITORS OF PROTEIN BINDING WDR5-PROTEIN	20170906
EP-3402781-B1	3-((hetero-)aryl)-8-amino-2-oxo-1,3-diaza-spiro-[4.5]-decane derivatives	20160113
WO-2017121647-A1	3-((hetero-)aryl)-8-amino-2-oxo-1,3-diaza-spiro-[4.5]-decane derivatives	20160113

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	119.048347172
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	119.048347172
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7