4-Bromo-1-phenylpyrazole - CAS 15115-52-3

Catalog:	BB010617
Product Name:	4-Bromo-1-phenylpyrazole
CAS:	15115-52-3
Synonyms:	4-bromo-1-phenylpyrazole; 4-bromo-1-phenylpyrazole

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-1-phenylpyrazole
Description:	4-Bromo-1-phenylpyrazole (CAS# 15115-52-3) is used to prepare canagliflozin aryl C-glucoside with thiophene ring as sodium-dependent glucose co-transporter 2 (SGLT2) inhibitor for treatment of type 2 diabetes mellitus.
Molecular Weight:	223.07
Molecular Formula:	C9H7BrN2
Canonical SMILES:	C1=CC=C(C=C1)N2C=C(C=N2)Br
InChI:	InChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H
InChI Key:	DWPRPWBNLNTEFZ-UHFFFAOYSA-N
Boiling Point:	296.2 °C at 760 mmHg
Density:	1.5 g/cm³
MDL:	MFCD00234505
LogP:	2.63480

Publication Number	Title	Priority Date
CN-111787916-A	Inhibitors of dihydroceramide desaturase for the treatment of diseases	20180111
US-2020339535-A1	Inhibitors of Dihydroceramide Desaturase For Treating Disease	20180111
KR-20200119807-A	Inhibitors of dihydroceramide desaturase for disease treatment	20180111
WO-2019023468-A1	TYK2 INHIBITORS AND USES THEREOF	20170728
EP-3484874-A1	Monocyclic heteroaryl substituted compounds	20160714

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.97926
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	221.97926
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6