CAS No.61477-94-9,4-[(2R,6S)-2,6-dimethyl-1-piperidyl]-1-phenyl-1-pyridin-2-yl-butan-1-o l hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61477-94-9
Name:	4-[(2R,6S)-2,6-dimethyl-1-piperidyl]-1-phenyl-1-pyridin-2-yl-butan-1-o l hydrochloride

Formula:	C₂₂H₃₀N₂O•ClH
Molecular Weight:	375.00
Synonyms:	Pirmenol hydrochloride monohydrate;Pirmenol HCl;Pirmenol hydrochloride (USAN);4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol hydrochloride;CI 845;pirmenol hydrochloride;
Density:	g/cm³
Melting Point:	171-172 °C
Boiling Point:	499.6°Cat760mmHg
Flash Point:	256°C
Safety:	Poison by ingestion and intravenous routes. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x and HCl.
PSA:	36.36000
LogP:	5.10050

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Chemistry

IUPAC Name: 4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-olhydrochloride
Empirical Formula: C₂₂H₃₁ClN₂O
Molecular Weight: 374.9473g/mol
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 374.212491
MonoIsotopic Mass: 374.212491
Topological Polar Surface Area: 36.4
Heavy Atom Count: 26
Formal Charge: 0
Complexity: 386
Flash Point: 256 °C
Enthalpy of Vaporization: 80.88 kJ/mol
Boiling Point: 499.6 °C at 760 mmHg
Vapour Pressure: 8.39E-11 mmHg at 25°C
Canonical SMILES: CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl
Isomeric SMILES: C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl
InChI: InChI=1S/C22H30N2O.ClH/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21;/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3;1H/t18-,19+,22?;
InChIKey: HFIHPVIVQSWZBV-ROSXHPEZSA-N
Structure of Pirmenol hydrochloride (CAS NO.61477-94-9):

Toxicity Data With Reference

1.	cyt-ham:lng 1500 mg/L	MUREAV Mutation Research. 280 (1992),205.
2.	orl-rat LD50:251 mg/kg	TXAPA9 Toxicology and Applied Pharmacology. 56 (1980),294.
3.	ivn-rat LD50:7900 µg/kg	TXAPA9 Toxicology and Applied Pharmacology. 56 (1980),294.
4.	orl-mus LD50:159 mg/kg	TXAPA9 Toxicology and Applied Pharmacology. 56 (1980),294.
5.	ivn-mus LD50:16 mg/kg	TXAPA9 Toxicology and Applied Pharmacology. 56 (1980),294.

Safety Profile

Poison by ingestion and intravenous routes. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x and HCl.

Specification

Pirmenol hydrochloride , its cas register number is 61477-94-9. It also can be called (+-)-cis-2,6-Dimethyl-alpha-phenyl-alpha-2-pyridyl-1-piperidinebutanol monohydrochloride ; 1-Piperidinebutanol, 2,6-dimethyl-alpha-phenyl-alpha-(2-
pyridyl)-, hydrochloride, Z-(+-)- ; 2-Pyridinemethanol, alpha-(3-(2,6-dimethyl-1-piperidinyl)propyl)-alpha-phenyl-, monohydrochloride, cis-, (+-)- ; CCRIS 5234 ; CI 845 ; Pirmavar ; Pirmenol HCl ; Pirmenol hydrochloride monohydrate ; UNII-JA79OMG4QT .