InChI: | InChI=1/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/p-1/t14-/m1/s1 |
Specification: |
The (R)-N-Acetyl-2-naphthylalanine, with CAS registry number of 37440-01-0, has the systematic name of 1-naphthaleneacetic acid, alpha-(acetylamino)-alpha-methyl-, (alphaR)-. And it is also named N-Acetyl-2-(1-naphthyl)-L-alanine. When use it, avoid contact with skin and eyes.
Physical properties about this chemical are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.4; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 66.4 Å2; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 72.3 cm3; (13)Molar Volume: 207.3 cm3; (14)Polarizability: 28.66×10-24cm3; (15)Surface Tension: 50.9 dyne/cm; (16)Enthalpy of Vaporization: 84.85 kJ/mol; (17)Vapour Pressure: 4.3E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N[C@](C)(c1cccc2c1cccc2)C(=O)O
(2)InChI: InChI=1/C15H15NO3/c1-10(17)16-15(2,14(18)19)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1
(3)InChIKey: UDVGRQQFJMGOJL-OAHLLOKOBW
(4)Std. InChI: InChI=1S/C15H15NO3/c1-10(17)16-15(2,14(18)19)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1
(5)Std. InChIKey: UDVGRQQFJMGOJL-OAHLLOKOSA-N
|