pitofenone hydrochloride

pitofenone hydrochloride

CAS: 1248-42-6

Formula: C22H26ClNO4

SMILES: Cl[H].COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C(OCCN2CCCCC2)C=C1

IUPAC: methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate hydrochloride

InChI: InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H

Composition: C (65.42%), H (6.49%), Cl (8.78%), N (3.47%), O (15.84%)

Molar Mass: 403.9

Atom Count: 54

Heavy Atom Count: 28

Properties

Properties

Common Names	pitofenone hydrochloride
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	403.155036
Formal Charge	0
FSP3	0.36
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	ZRFIFDFEDPJBII-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	105.28
Topological Polar Surface Area	55.84
Polarizability	40.76
Ring Count	3
Rotatable Bond Count	8

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.88%	<7 Days	1248-42-6		$21.51-$392.70$21.51$46.75$74.80$149.60$243.10$392.70