3-Fluoro-4-piperazinobenzonitrile - CAS 182181-38-0

Catalog:	BB013882
Product Name:	3-Fluoro-4-piperazinobenzonitrile
CAS:	182181-38-0
Synonyms:	3-fluoro-4-(1-piperazinyl)benzonitrile; 3-fluoro-4-piperazin-1-ylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-fluoro-4-piperazin-1-ylbenzonitrile
Description:	3-Fluoro-4-piperazinobenzonitrile (CAS# 182181-38-0) is a useful research chemical.
Molecular Weight:	205.23
Molecular Formula:	C11H12FN3
Canonical SMILES:	C1CN(CCN1)C2=C(C=C(C=C2)C#N)F
InChI:	InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChI Key:	VMOBEAUQUPPPON-UHFFFAOYSA-N
Boiling Point:	372.2 °C at 760 mmHg
Density:	1.23 g/cm³
LogP:	1.50078

Publication Number	Title	Priority Date
WO-2021086077-A1	Isoquinolinone derivative, preparation method therefor, and pharmaceutical composition, comprising same as active ingredient, for prevention or treatment of poly(adp-ribose)polymerase-1 (parp-1)-associated disease	20191030
US-2021024492-A1	Novel pyridazines	20190722
US-2021024495-A1	Novel pyridazines	20190722
WO-2021013830-A1	N-methyl, n-(6-(methoxy)pyridazin-3-yl) amine derivatives as autotaxin (atx) modulators for the treatment of inflammatory airway or fibrotic diseases	20190722
WO-2021013832-A1	1-(6-(methoxy)pyridazin-3-yl)cyclopropane-1-carboxamide derivatives as autotaxin (atx) modulators for the treatment of inflammatory airway diseases	20190722

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	254
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.10152556
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	205.10152556
Rotatable Bond Count:	1
Topological Polar Surface Area:	39.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2