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361441-95-4

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Basic Information
CAS No.: 361441-95-4
Name: Tricyclo[3.3.1.13,7]decane-1-acetonitrile,.alpha.S)-
Article Data: 8
Molecular Structure:
Molecular Structure of 361441-95-4 (Tricyclo[3.3.1.13,7]decane-1-acetonitrile,.alpha.S)-)
Formula: C20H26N2O
Molecular Weight: 310.439
Synonyms: Tricyclo[3.3.1.13,7]decane-1-acetonitrile, α-[[(1R)-2-hydroxy-1-phenylethyl]amino]-, (αS,3R,5S)-;
Density: 1.2±0.1 g/cm3
Boiling Point: 511.0±35.0 °C at 760 mmHg
Flash Point: 262.8±25.9 °C
PSA: 56.05000
LogP: 3.80908
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Specification

The (2S)-(3R,5S)-Adamantan-1-yl{[(1R)-2-hydroxy-1-phenylethyl]amino}acetonitrile, with the CAS registry number 361441-95-4, is also known as Tricyclo[3.3.1.13,7]decane-1-acetonitrile, α-[[(1R)-2-hydroxy-1-phenylethyl]amino]-, (αS,3R,5S)-. This chemical's molecular formula is C20H26N2O and molecular weight is 310.43. What's more, its systematic name is (2S)-(3R,5S)-Adamantan-1-yl{[(1R)-2-hydroxy-1-phenylethyl]amino}acetonitrile.

Physical properties of (2S)-(3R,5S)-Adamantan-1-yl{[(1R)-2-hydroxy-1-phenylethyl]amino}acetonitrile are: (1)ACD/LogP: 4.16±0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 4.16; (5)ACD/BCF (pH 5.5): 858.38; (6)ACD/BCF (pH 7.4): 859.77; (7)ACD/KOC (pH 5.5): 4378.48; (8)ACD/KOC (pH 7.4): 4385.61; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 56.05 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 90.2±0.3 cm3; (15)Molar Volume: 264.0±3.0 cm3; (16)Polarizability: 35.7±0.5×10-24cm3; (17)Surface Tension: 54.4±3.0 dyne/cm; (18)Density: 1.2±0.1 g/cm3; (19)Flash Point: 262.8±25.9 °C; (20)Enthalpy of Vaporization: 82.3±3.0 kJ/mol; (21)Boiling Point: 511.0±35.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.4 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)[C@H](CO)N[C@H](C#N)C23C[C@@H]4C[C@H](C2)CC(C4)C3
(2)Std. InChI: InChI=1S/C20H26N2O/c21-12-19(22-18(13-23)17-4-2-1-3-5-17)20-9-14-6-15(10-20)8-16(7-14)11-20/h1-5,14-16,18-19,22-23H,6-11,13H2/t14-,15+,16?,18-,19+,20?/m0/s1
(3)Std. InChIKey: BRLUMYAYSUWXEL-ZMNURVIWSA-N