3-HYDROXYMETHYL-BETA-CARBOLINE

The 9H-Pyrido[3,4-b]indole-3-methanol, with the CAS registry number 65474-79-5, is also known as 3-Hydroxymethyl-b-carboline. This chemical's molecular formula is C₁₂H₁₀N₂O and molecular weight is 198.22. What's more, its systematic name is 9H-b-Carbolin-3-ylmethanol.

Physical properties of 9H-Pyrido[3,4-b]indole-3-methanol are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.67; (7)ACD/KOC (pH 5.5): 1.87; (8)ACD/KOC (pH 7.4): 66.54; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.05 Å²; (13)Index of Refraction: 1.795; (14)Molar Refractivity: 60.91 cm³; (15)Molar Volume: 143 cm³; (16)Polarizability: 24.14×10^-24 cm³; (17)Surface Tension: 75.9 dyne/cm; (18)Density: 1.385 g/cm³; (19)Flash Point: 235.6 °C; (20)Enthalpy of Vaporization: 76.67 kJ/mol; (21)Boiling Point: 466 °C at 760 mmHg; (22)Vapour Pressure: 1.74E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 9H-b-carboline-3-carboxylic acid methyl ester at the ambient temperature. This reaction will need reagent LiBH₄ and solvent tetrahydrofuran with the reaction time of 9 hours. The yield is about 82%.

Uses of 9H-Pyrido[3,4-b]indole-3-methanol: it can be used to produce 9H-b-carboline-3-carbaldehyde by heating. It will need reagent MnO₂ and solvent acetonitrile with the reaction time of 4.5 hours. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C3=CC(=NC=C3N2)CO
(2)InChI: InChI=1S/C12H10N2O/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13-8/h1-6,14-15H,7H2
(3)InChIKey: CPBYHTDUBNSBQM-UHFFFAOYSA-N