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66-72-8

Basic Information
CAS No.: 66-72-8
Name: 4-Pyridinecarboxaldehyde,3-hydroxy-5-(hydroxymethyl)-2-methyl-
Molecular Structure:
Molecular Structure of 66-72-8 (4-Pyridinecarboxaldehyde,3-hydroxy-5-(hydroxymethyl)-2-methyl-)
Formula: C8H9NO3
Molecular Weight: 167.16196
Synonyms: Pyridoxal(8CI);3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde;Pyridoxaldehyde;
EINECS: 200-630-8
Density: 1.36 g/cm3
Melting Point: 165 °C
Boiling Point: 412.8 °C at 760 mmHg
Flash Point: 203.5 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 70.42000
LogP: 0.40040
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Specification

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:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 480mg/kg (480mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: REGIDITY

BEHAVIORAL: IRRITABILITY
Therapie. Vol. 25, Pg. 539, 1970.
 
mouse LD50 oral 1120mg/kg (1120mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: REGIDITY

BEHAVIORAL: IRRITABILITY
Therapie. Vol. 25, Pg. 539, 1970.
 
rat LD50 intraperitoneal 540mg/kg (540mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: REGIDITY

BEHAVIORAL: IRRITABILITY
Therapie. Vol. 25, Pg. 539, 1970.