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27591-01-1

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Basic Information
CAS No.: 27591-01-1
Name: Bunolol
Article Data: 6
Molecular Structure:
Molecular Structure of 27591-01-1 (Bunolol)
Formula: C17H25NO3
Molecular Weight: 291.39
Synonyms: 1(2H)-Naphthalenone,5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-, (?à)- (8CI);1(2H)-Naphthalenone,5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-, (?à)-;(?à)-Bunolol;Bunolol;Racemic bunolol;dl-Bunolol;
EINECS: 248-725-3
Density: 1.109g/cm3
Boiling Point: 464.4 °C at 760 mmHg
Flash Point: 234.7 °C
PSA: 58.56000
LogP: 2.72430
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Specification

The Bunolol, with CAS registry number 27591-01-1, has the systematic name of 5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3,4-dihydronaphthalen-1(2H)-one. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C17H25NO3.

Physical properties of Bunolol: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4; (4)ACD/LogD (pH 7.4): 0.8; (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): 9.77; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 82.69 cm3; (15)Molar Volume: 262.5 cm3; (16)Polarizability: 32.78×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 234.7 °C; (20)Enthalpy of Vaporization: 76.47 kJ/mol; (21)Boiling Point: 464.4 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1cccc(OC[C@@H](O)CNC(C)(C)C)c1CCC2
(2)InChI: InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
(3)InChIKey: IXHBTMCLRNMKHZ-LBPRGKRZBR
(4)Std. InChI: InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
(5)Std. InChIKey: IXHBTMCLRNMKHZ-LBPRGKRZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 46mg/kg (46mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1022, 1977.