CAS No.42200-33-9,Nadolol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	42200-33-9
Name:	Nadolol
Article Data:	4

Formula:	C₁₇H₂₇NO₄
Molecular Weight:	309.406
Synonyms:	Anabet;Corgard;SQ 11725;Solgol;2,3-Naphthalenediol, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-, cis-;(2R,3S)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol;
EINECS:	255-706-3
Density:	1.19 g/cm³
Melting Point:	125-130 °C
Boiling Point:	526.437 °C at 760 mmHg
Flash Point:	272.179 °C
Solubility:	8.30g/L(25 oC)
Appearance:	White Solid
PSA:	81.95000
LogP:	1.02570

Synthetic route

: copper(II) choride dihydrate

: 124-38-9
carbon dioxide

: 42200-33-9
nadolol

: 1152675-95-0
Na[Cu(5-[3-(tert-butylamino)-2-oxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol)CO3)*H2O

Conditions

Conditions	Yield
With NaOH In water 1 equiv. of nadolol was dissolved in 0.05 M NaOH in MeOH in contact withair, 0.05 M MeOH soln. of 0.5 equiv. of CuCl2*2H2O was added; soln. was filtered, H2O was added, ppt. was filtered off, washed with MeOH and dried at room temp., elem. anal.;	45%

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: 42200-33-9
nadolol

A: (2R,2S,2'S)-nadolol

B: (2S,2R,2'S)-nadolol

C: (2R,2S,2'R)-nadolol

D: (2S,2R,2'R)-nadolol

Conditions

Conditions	Yield
With diethylamine In ethanol; n-heptane at 23℃; Resolution of racemate;

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Specification

The Nadolol, with the CAS registry number 42200-33-9, is also known as 2,3-Naphthalenediol, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-, cis-. It belongs to the product categories of Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Isotope Labelled Compounds. Its EINECS number is 255-706-3. This chemical's molecular formula is C₁₇H₂₇NO₄ and molecular weight is 309.40. What's more, its systematic name is (2R,3S)-5-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-1,2,3,4-tetrahydro-2,3-naphthalenediol. Its classification codes are: (1)Adrenergic Agents; (2)Adrenergic Antagonists; (3)Adrenergic beta-antagonists; (4)Anti-adrenergic [beta-receptor]; (5)Anti-arrhythmia agents; (6)Antihypertensive agents; (7)Autonomic Agents; (8)Cardiovascular Agents; (9)Drug / Therapeutic Agent; (10)Human Data; (11)Neurotransmitter Agents; (12)Peripheral Nervous System Agents; (13)Reproductive Effect; (14)Sympatholytics. Nadolol is a non-selective beta blocker used in the treatment of high blood pressure, migraine headaches, and chest pain. It is polar and hydrophilic, with low lipid solubility.

Physical properties of Nadolol are: (1)ACD/LogP: 0.564; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 81.95 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 85.75 cm³; (15)Molar Volume: 260.026 cm³; (16)Polarizability: 33.994×10^-24cm³; (17)Surface Tension: 46.64 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 272.179 °C; (20)Enthalpy of Vaporization: 84.297 kJ/mol; (21)Boiling Point: 526.437 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(CNC(C)(C)C)COc1cccc2c1C[C@H](O)[C@H](O)C2
(2)Std. InChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
(3)Std. InChIKey: VWPOSFSPZNDTMJ-UCWKZMIHSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 500mg/kg (500mg/kg)		Drugs in Japan Vol. -, Pg. 767, 1990.
man	TDLo	oral	571ug/kg (.571mg/kg)	SENSE ORGANS AND SPECIAL SENSES: VISUAL FIELD CHANGES: EYE	Annals of Internal Medicine. Vol. 97, Pg. 454, 1982.
man	TDLo	oral	64mg/kg/4W-I (64mg/kg)	GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS	British Journal of Clinical Practice. Vol. 43, Pg. 74, 1989.
mouse	LD50	intraperitoneal	270mg/kg (270mg/kg)		"Pharmacology of Antihypertensive Drugs," Scriabine, A., ed., New York, Raven Press, 1980Vol. -, Pg. 295, 1980.
mouse	LD50	intravenous	47100ug/kg (47.1mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 1461, 1985.
mouse	LD50	oral	3800mg/kg (3800mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANTIPSYCHOTIC LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 527, 1981.
mouse	LD50	subcutaneous	> 1gm/kg (1000mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 527, 1981.
rat	LD50	intraperitoneal	322mg/kg (322mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 1461, 1985.
rat	LD50	intravenous	59200ug/kg (59.2mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 1461, 1985.
rat	LD50	oral	5300mg/kg (5300mg/kg)		"Pharmacology of Antihypertensive Drugs," Scriabine, A., ed., New York, Raven Press, 1980Vol. -, Pg. 295, 1980.
rat	LD50	subcutaneous	> 1gm/kg (1000mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 527, 1981.