Name: PROPARACAINE
SKU: 298-50-0

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Basic Information

Molecular Structure:
CAS No.:	298-50-0
Name:	PROPARACAINE

Formula:	C₂₃H₃₀NO₃
Molecular Weight:	294.39
Synonyms:	Ammonium,(2-hydroxyethyl)diisopropylmethyl-, xanthene-9-carboxylate (ester) (8CI);Propantheline;Propanthelinium;
EINECS:	206-063-2
PSA:	35.53000
LogP:	4.73080

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Specification

The IUPAC name of Propantheline is methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium. With the CAS registry number 298-50-0, it is also named as Ammonium, (2-hydroxyethyl)diisopropylmethyl-, xanthene-9-carboxylate (ester). The classification codes are Anti-ulcer agents; Cholinergic Agents; Cholinergic Antagonists; Gastrointestinal Agents; Muscarinic antagonists; Neurotransmitter Agents.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.77; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.61; (8)ACD/KOC (pH 7.4): 2.61; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Rotatable Bond Count: 7; (13)Exact Mass: 368.222569; (14)MonoIsotopic Mass: 368.222569; (15)Topological Polar Surface Area: 35.5; (16)Heavy Atom Count: 27; (17)Formal Charge: 1; (18)Complexity: 474.

Uses of Propantheline: It is a muscarinic antagonist which is used as an antispasmodic in rhinitis and urinary incontinence. And it is also used in the treatment of ulcers. At high doses, it has nicotinic effects resulting in neuromuscular blocking.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC[N+](C(C)C)(C(C)C)C)C2c3c(Oc1c2cccc1)cccc3
2. InChI:InChI=1/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1.