1-[3-hydroxy-4-(methylamino)phenyl]pentan-1-one

The 1-Pentanone,1-[3-hydroxy-4-(methylamino)phenyl]-, with the CAS registry number 135420-18-7, is also known as 1-(3-Hydroxy-4-(methylamino)phenyl)-1-pentanone. This chemical's molecular formula is C₁₂H₁₇NO₂ and molecular weight is 207.27. What's more, its systematic name is 1-[3-Hydroxy-4-(methylamino)phenyl]pentan-1-one. Its classification code is Drug/Therapeutic Agent.

Physical properties of 1-Pentanone,1-[3-hydroxy-4-(methylamino)phenyl]- are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 150.47; (6)ACD/BCF (pH 7.4): 150.04; (7)ACD/KOC (pH 5.5): 1259.38; (8)ACD/KOC (pH 7.4): 1255.74; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 61.67 cm³; (15)Molar Volume: 188.3 cm³; (16)Polarizability: 24.44×10^-24 cm³; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 180.3 °C; (20)Enthalpy of Vaporization: 64.63 kJ/mol; (21)Boiling Point: 374.5 °C at 760 mmHg; (22)Vapour Pressure: 3.85E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by 3-methyl-6-pentanoyl-3H-benzooxazol-2-one with heating. This reaction will need reagent aq. sodium hydroxide. The yield is about 90%.

Uses of 1-Pentanone,1-[3-hydroxy-4-(methylamino)phenyl]-: it can be used to produce 2,4-dimethyl-7-pentanoyl-4H-benzo[1,4]oxazin-3-one at the temperature of 90 °C. It will need reagents 2-chloro-propionyl chloride, sodium hydrogencarbonate and solvents butan-2-one, H₂O with the reaction time of 8 hours. The yield is about 97%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(=O)C1=CC(=C(C=C1)NC)O
(2)InChI: InChI=1S/C12H17NO2/c1-3-4-5-11(14)9-6-7-10(13-2)12(15)8-9/h6-8,13,15H,3-5H2,1-2H3
(3)InChIKey: RESFMWRDEXLKML-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD	oral	> 2gm/kg (2000mg/kg)		Farmaco. Vol. 46, Pg. 339, 1991. Link to PubMed