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78957-84-3

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Basic Information
CAS No.: 78957-84-3
Name: N-(4-AMINOBUTYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE HCL
Molecular Structure:
Molecular Structure of 78957-84-3 (N-(4-AMINOBUTYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE HCL)
Formula: C14H17ClN2O2S.ClH
Molecular Weight: 349.28
Synonyms: 1-Naphthalenesulfonamide,N-(4-aminobutyl)-5-chloro-, monohydrochloride (9CI);4-{[(5-Chloronaphthalen-1-yl)sulfonyl]amino}butan-1-aminium chloride;
Melting Point: 243-246 °C
Boiling Point: 501.5 °C at 760 mmHg
Flash Point: 257.1 °C
PSA: 80.57000
LogP: 5.48440
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Specification

The CAS registry number of 1-Naphthalenesulfonamide,N-(4-aminobutyl)-5-chloro-, hydrochloride (1:1) is 78957-84-3. The systematic name is 4-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}butan-1-aminium chloride. In addition, the molecular formula is C14H17ClN2O2S.ClH and the molecular weight is 349.28. It is a kind of pale yellow needles and should be stored in a cool and dry place.

Physical properties about 1-Naphthalenesulfonamide,N-(4-aminobutyl)-5-chloro-, hydrochloride (1:1) are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.73; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.76 Å2; (13)Flash Point: 257.1 °C; (14)Enthalpy of Vaporization: 77.03 kJ/mol; (15)Boiling Point: 501.5 °C at 760 mmHg; (16)Vapour Pressure: 3.46E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=S(=O)(c1cccc2c1cccc2Cl)NCCCC[NH3+]
(2)Std. InChI: InChI=1S/C14H17ClN2O2S.ClH/c15-13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)17-10-2-1-9-16;/h3-8,17H,1-2,9-10,16H2;1H
(3)Std. InChIKey: IKMXJMNRHREPOD-UHFFFAOYSA-N