4-Pyridinecarboxaldehyde,3-hydroxy-5-(hydroxymethyl)-2-methyl- (66-72-8)

The Pyridoxal with the cas number 66-72-8 is also called 4-Pyridinecarboxaldehyde,3-hydroxy-5-(hydroxymethyl)-2-methyl-. Both the systematic name and IUPAC name are 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde. Its EINECS registry number is 200-630-8. The molecular formula is C₈H₉NO₃.

The properties of the chemical are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.28; (8)ACD/KOC (pH 7.4): 23.25; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.42 Å²; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 44.25 cm³; (15)Molar Volume: 122.8 cm³; (16)Polarizability: 17.54×10^-24cm³; (17)Surface Tension: 67.9 dyne/cm; (18)Enthalpy of Vaporization: 70.17 kJ/mol; (19)Vapour Pressure: 1.48×10^-7 mmHg at 25°C.

Uses: This chemical can react with 2,4-dimethyl-thiosemicarbazide to product pyridoxal N1,N2-dimethylthiosemicarbazone. This reaction needs solvent H₂O at temperature of 20 °C. The reaction time is 120 min. The yield is 58%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1c(cnc(c1O)C)CO
(2)InChI: InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
(3)InChIKey: RADKZDMFGJYCBB-UHFFFAOYAP

The toxicity data is as follows: