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136247-07-9

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Basic Information
CAS No.: 136247-07-9
Name: 5-methoxy-1,2,3,4-tetrahydro-N-(phenylmethyl)- 2-Naphthalenamine (Rotigotine)
Article Data: 6
Molecular Structure:
Molecular Structure of 136247-07-9 (5-methoxy-1,2,3,4-tetrahydro-N-(phenylmethyl)- 2-Naphthalenamine (Rotigotine))
Formula: C18H21NO
Molecular Weight: 267.371
Synonyms: 2-Naphthalenamine,1,2,3,4-tetrahydro-5-methoxy-N-(phenylmethyl)-, (?à)-;N-Benzyl-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amine;
Density: 1.09 g/cm3
Boiling Point: 424.4 °C at 760 mmHg
Flash Point: 176.6 °C
PSA: 21.26000
LogP: 3.73320
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Specification

This chemical is called 1,2,3,4-Tetrahydro-5-methoxy-N-(phenylmethyl)-2-naphthalenamine, and its systematic name is N-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine. With the molecular formula of C18H21NO, its molecular weight is 267.37. In addition, the CAS registry number of this chemical is 136247-07-9, and its product category is APIs Intermediate.

Other characteristics of the 1,2,3,4-Tetrahydro-5-methoxy-N-(phenylmethyl)-2-naphthalenamine can be summarised as followings: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 12.43; (7)ACD/KOC (pH 5.5): 3.93; (8)ACD/KOC (pH 7.4): 66.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 21.26 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 82.56 cm3; (15)Molar Volume: 243.3 cm3; (16)Polarizability: 32.72×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 176.6 °C; (20)Enthalpy of Vaporization: 67.89 kJ/mol; (21)Boiling Point: 424.4 °C at 760 mmHg; (22)Vapour Pressure: 2.07E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: COc2cccc1CC(CCc12)NCc3ccccc3
(2)InChI: InChI=1/C18H21NO/c1-20-18-9-5-8-15-12-16(10-11-17(15)18)19-13-14-6-3-2-4-7-14/h2-9,16,19H,10-13H2,1H3
(3)InChIKey: OZFLGQHJVWSALN-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C18H21NO/c1-20-18-9-5-8-15-12-16(10-11-17(15)18)19-13-14-6-3-2-4-7-14/h2-9,16,19H,10-13H2,1H3 (5)Std. InChIKey: OZFLGQHJVWSALN-UHFFFAOYSA-N