CAS No.56980-93-9,Celiprolol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56980-93-9
Name:	Celiprolol
Article Data:	8

Formula:	C₂₀H₃₃N₃O₄
Molecular Weight:	379.5
Synonyms:	(R,S)-Celiprolol;(?à)-Celiprolol;Celiprolol;DL-Celiprolol;Racemic Celiprolol;Selectol;
EINECS:	260-497-7
Density:	1.114 g/cm³
Melting Point:	110-112°
Boiling Point:	586.5 °C at 760 mmHg
Flash Point:	308.5 °C
Solubility:	22.9mg/L(22.5 oC)
Hazard Symbols:	Xn
Risk Codes:	R36/37/38
PSA:	90.90000
LogP:	3.35460

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Specification

The Celiprolol, with CAS registry number 56980-93-9, has the systematic name of 3-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1,1-diethylurea. And the chemical formula of this chemical is C₂₀H₃₃N₃O₄. Its EINECS is 260-497-7. The main use of this chemical is for the treatment of angina pectoris and ischemic heart disease. And it is also used in the treatment of high blood pressure.

Physical properties of Celiprolol: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.08; (4)ACD/LogD (pH 7.4): 0.13; (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): 4.24; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 62.32 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 107.7 cm³; (15)Molar Volume: 340.6 cm³; (16)Polarizability: 42.69×10^-24cm³; (17)Surface Tension: 43.3 dyne/cm; (18)Enthalpy of Vaporization: 92.13 kJ/mol; (19)Vapour Pressure: 1.34E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N(CC)CC)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C
(2)InChI: InChI=1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
(3)InChIKey: JOATXPAWOHTVSZ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
(5)Std. InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N