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22568-64-5

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Basic Information
CAS No.: 22568-64-5
Name: (±)-N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]acetamide
Molecular Structure:
Molecular Structure of 22568-64-5 ((±)-N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]acetamide)
Formula: C16H24N2O4
Molecular Weight: 308.378
Synonyms: 1-(4-Acetamido-2-acetylphenoxy)-2-hydroxy-3-isopropylaminopropane;Acetylacebutolol;DL-1-(2-Acetyl-4-acetamidophenoxy)-2-hydroxy-3-isopropylaminopropane;(+-)-Diacetolol;(+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide;Diacetololum;BRN 2156350;
EINECS: 245-088-3
Density: 1.152 g/cm3
Boiling Point: 548.8 °C at 760 mmHg
Flash Point: 285.7 °C
PSA: 91.15000
LogP: 2.62570
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Specification

The Diacetolol with CAS registry number of 22568-64-5 is also known as (+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide. The IUPAC name is N-[3-Acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide. Its EINECS registry number is 245-088-3. In addition, the formula is C16H24N2O4 and the molecular weight is 308.37. What's more, this chemical is used as an beta blocker and anti-arrhythmic agent.

Physical properties about Diacetolol are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.12; (4)ACD/LogD (pH 7.4): -0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.16; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 85.44 cm3; (14)Molar Volume: 267.6 cm3; (15)Surface Tension: 44.4 dyne/cm; (16)Density: 1.152 g/cm3; (17)Flash Point: 285.7 °C; (18)Enthalpy of Vaporization: 87.18 kJ/mol; (19)Boiling Point: 548.8 °C at 760 mmHg; (20)Vapour Pressure: 7.08E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C)C
2. InChI: InChI=1/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)
3. InChIKey: AWOGXJOBNAWQSF-UHFFFAOYAO
4. Std. InChI: InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)
5. Std. InChIKey: AWOGXJOBNAWQSF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 77600ug/kg (77.6mg/kg)   Nouvelle Presse Medicale. Vol. 7, Pg. 3258, 1978.