4-Methylthiazole-2-carbonitrile - CAS 100516-98-1

Catalog:	BB000247
Product Name:	4-Methylthiazole-2-carbonitrile
CAS:	100516-98-1
Synonyms:	4-methyl-1,3-thiazole-2-carbonitrile

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Computed Properties

IUPAC Name:	4-methyl-1,3-thiazole-2-carbonitrile
Description:	4-Methylthiazole-2-carbonitrile (CAS# 100516-98-1) is a useful research chemical.
Molecular Weight:	124.16
Molecular Formula:	C5H4N2S
Canonical SMILES:	CC1=CSC(=N1)C#N
InChI:	InChI=1S/C5H4N2S/c1-4-3-8-5(2-6)7-4/h3H,1H3
InChI Key:	ZLJOKRUAKFPDRN-UHFFFAOYSA-N
Boiling Point:	222.3 °C at 760 mmHg
Purity:	97 %
Density:	1.25 g/cm³
Appearance:	Solid
Storage:	Sealed in dry, 2-8 °C
LogP:	1.32318

Publication Number	Title	Priority Date
US-2020085980-A1	Caspase-3-triggered molecular self-assembling pet probes and uses thereof	20180914
AU-2018291688-A1	Heteroaryldihydropyrimidine derivatives and methods of treating hepatitis B infections	20170627
CA-3066857-A1	Heteroaryldihydropyrimidine derivatives and methods of treating hepatitis b infections	20170627
CN-110809574-A	Heteroaryl dihydropyrimidine derivatives and methods for treating hepatitis b infection	20170627
EP-3645516-A1	Heteroaryldihydropyrimidine derivatives and methods of treating hepatitis b infections	20170627

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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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.00951931
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	124.00951931
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4