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76202-23-8

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Basic Information
CAS No.: 76202-23-8
Name: methyl 13-hydroxyibogamine-18-carboxylate
Molecular Structure:
Molecular Structure of 76202-23-8 (methyl 13-hydroxyibogamine-18-carboxylate)
Formula: C21H26N2O3
Molecular Weight: 354.4427
Synonyms: 11-Hydroxycoronaridine;methyl 13-hydroxyibogamine-18-carboxylate;
Density: 1.32 g/cm3
Boiling Point: 534.5 °C at 760 mmHg
Flash Point: 277.1 °C
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    Ibogamine-18-carboxylicacid, 13-hydroxy-, methyl ester (9CI)

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  • Ibogamine-18-carboxylicacid, 13-hydroxy-, methyl ester (9CI)

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Specification

The Ibogamine-18-carboxylicacid, 13-hydroxy-, methyl ester (9CI), with the CAS registry number 76202-23-8, has the systematic nane of methyl 13-hydroxyibogamine-18-carboxylate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C21H26N2O3.

The characteristics of Ibogamine-18-carboxylicacid, 13-hydroxy-, methyl ester (9CI) are as followings: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.7 Å2; (7)Index of Refraction: 1.665; (8)Molar Refractivity: 99.5 cm3; (9)Molar Volume: 267.8 cm3; (10)Polarizability: 39.44×10-24cm3; (11)Surface Tension: 64 dyne/cm; (12)Density: 1.32 g/cm3; (13)Flash Point: 277.1 °C; (14)Enthalpy of Vaporization: 84.12 kJ/mol; (15)Boiling Point: 534.5 °C at 760 mmHg; (16)Vapour Pressure: 4.86E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)[C@@]43c2nc1cc(O)ccc1c2CCN5[C@H]3[C@H](C[C@H](C4)C5)CC
(2)InChI: InChI=1/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-16(6-7-23(11-12)19(13)21)15-5-4-14(24)9-17(15)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13+,19+,21-/m1/s1
(3)InChIKey: GFEUNVMURRUASI-YDBSYXHIBB