18717-72-1

The Norcocaine, with the CAS registry number 18717-72-1, is also known as 8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-, methyl ester, (1R, 2R, 3S, 5S)-. It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₁₆H₁₉NO₄ and molecular weight is 289.33. What's more, its systematic name is Methyl (1R, 2R, 3S, 5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate. Besides, it is a minor metabolite of Cocaine. And it is the only confirmed pharmacologically active metabolite of cocaine, although salicylmethylecgonine is also speculated to be an active metabolite.

Physical properties about Norcocaine are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.85; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 18.7; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 76.24 cm³; (15)Molar Volume: 233 cm³; (16)Polarizability: 30.22×10^-24 cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 197.1 °C; (20)Enthalpy of Vaporization: 65.34 kJ/mol; (21)Boiling Point: 402.2 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@H]1C[C@H]2N[C@@H]([C@H]1C(=O)OC)CC2)c3ccccc3
(2) InChI: InChI=1/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1
(3) InChIKey: AYDBLCSLKNTEJL-RFQIPJPRBC

The toxicity data is as follows: