CAS No.79617-99-5,4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	79617-99-5
Name:	4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride
Article Data:	1

Formula:	C₁₇H₁₈Cl₃N
Molecular Weight:	342.696
Synonyms:	1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride,(1R,4S)-rel- (9CI);1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, trans-(?à)-;1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, trans-;Sertraline hydrechloride;4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenimine hydrochloride;
Melting Point:	275-277 °C
Boiling Point:	443.8 °C at 760 mmHg
Flash Point:	222.2 °C
PSA:	12.03000
LogP:	6.37250

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Specification

The systematic name of Sertraline hydrechloride is 4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride (1:1). With the CAS registry number 79617-99-5, it is also named as 1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1),(1R,4S)-rel-. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C₁₇H₁₈Cl₃N and molecular weight is 342.69. Besides, it is used as intermediate of sertraline.

The other characteristics of Sertraline hydrechloride can be summarized as: (1)ACD/LogP: 4.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 25; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 91; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 12.03 Å²; (13)Flash Point: 222.2 °C; (14)Melting Point: 275-277 °C; (15)Enthalpy of Vaporization: 71.51 kJ/mol; (16)Boiling Point: 443.8 °C at 760 mmHg; (17)Vapour Pressure: 2.78E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.Clc1ccc(cc1Cl)C3CCC(NC)c2ccccc23
(2)InChI: InChI=1/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H
(3)InChIKey: BLFQGGGGFNSJKA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H
(5)Std. InChIKey: BLFQGGGGFNSJKA-UHFFFAOYSA-N