1,4-Dichlorophthalazine - CAS 4752-10-7

Catalog:	BB026329
Product Name:	1,4-Dichlorophthalazine
CAS:	4752-10-7
Synonyms:	1,4-dichlorophthalazine

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Computed Properties

IUPAC Name:	1,4-dichlorophthalazine
Description:	1,4-Dichlorophthalazine (CAS# 4752-10-7) is an intermediate in the synthesis of phthalazinone derivatives, acting as protein kinases inhibitors.
Molecular Weight:	199.04
Molecular Formula:	C8H4Cl2N2
Canonical SMILES:	C1=CC=C2C(=C1)C(=NN=C2Cl)Cl
InChI:	InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
InChI Key:	ODCNAEMHGMYADO-UHFFFAOYSA-N
Boiling Point:	397.3 °C at 760 mmHg
Melting Point:	160-162 °C
Purity:	95 %
Density:	1.486 g/cm³
Appearance:	White to tan crystals to powder
MDL:	MFCD00006909
LogP:	2.93660

Publication Number	Title	Priority Date
WO-2021121210-A1	Fused-ring derivative, and preparation method therefor and medical use thereof	20191216
WO-2021067696-A1	Antagonists of the muscarinic acetylcholine receptor m4	20191004
WO-2021050945-A1	Thyroid hormone receptor beta agonist compounds	20190912
CN-110305068-A	A method of continuously preparing 1,4- dichloro phthalazines using micro passage reaction	20190625
CN-111909137-A	Pyridazinone derivative and application thereof	20190510

PMID	Publication Date	Title	Journal
12919054	20030822	Aluminum chloride-induced heteroarylation of arenes and heteroarenes. 2. A new synthesis of 4-substituted phthalazin-1(2H)-ones	The Journal of organic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.9751535
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	197.9751535
Rotatable Bond Count:	0
Topological Polar Surface Area:	25.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5