CAS No.135729-78-1,(S)-N-(1-Azabicyclo[2.2.2]oct-3-yl)-5,6,7,8-tetrahydro-1-naphthalenecarboxamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	135729-78-1
Name:	(S)-N-(1-Azabicyclo[2.2.2]oct-3-yl)-5,6,7,8-tetrahydro-1-naphthalenecarboxamide
Article Data:	6

Formula:	C₁₈H₂₄N₂O
Molecular Weight:	284.40
Synonyms:	1-Naphthalenecarboxamide,N-1-azabicyclo[2.2.2]oct-3-yl-5,6,7,8-tetrahydro-, (S)- (9CI);(S)-N-(1-Azabicyclo[2.2.2]oct-3-yl)-5,6,7,8-tetrahydro-1-naphthalenecarboxamide;
Density:	1.17 g/cm³
Boiling Point:	439.2 °C at 760 mmHg
Flash Point:	219.4 °C
PSA:	32.34000
LogP:	2.71820

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Specification

The CAS register number of (S)-N-(1-Azabicyclo[2.2.2]oct-3-yl)-5,6,7,8-tetrahydro-1-naphthalenecarboxamide is 135729-78-1. It also can be called as 1-Naphthalenecarboxamide,N-(3S)-1-azabicyclo[2.2.2]oct-3-yl-5,6,7,8-tetrahydro- and the systematic name about this chemical is N-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide. The molecular formula about this chemical is C₁₈H₂₄N₂O and the molecular weight is 284.40. It belongs to the Intermediate of Palonosetron Hcl.

Physical properties about (S)-N-(1-Azabicyclo[2.2.2]oct-3-yl)-5,6,7,8-tetrahydro-1-naphthalenecarboxamide are: (1)ACD/LogP: 3.41; (2)ACD/LogD (pH 5.5): 0.37; (3)ACD/LogD (pH 7.4): 1.37; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.1; (6)ACD/KOC (pH 5.5): 1.54; (7)ACD/KOC (pH 7.4): 15.56; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 32.34Å²; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 83.78 cm³; (14)Molar Volume: 241.8 cm³; (15)Polarizability: 33.21x10^-24cm³; (16)Surface Tension: 51.6 dyne/cm; (17)Enthalpy of Vaporization: 69.62 kJ/mol; (18)Boiling Point: 439.2 °C at 760 mmHg; (19)Vapour Pressure: 6.48E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@@H]2CN1CCC2CC1)c4cccc3CCCCc34
(2)InChI: InChI=1/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h3,5,7,14,17H,1-2,4,6,8-12H2,(H,19,21)/t17-/m1/s1
(3)InChIKey: UKUDKGCYXPIZRH-QGZVFWFLBJ
(4)Std. InChI: InChI=1S/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h3,5,7,14,17H,1-2,4,6,8-12H2,(H,19,21)/t17-/m1/s1
(5)Std. InChIKey: UKUDKGCYXPIZRH-QGZVFWFLSA-N