Celiprolol supplier | CasNO.56980-93-9

Name
Celiprolol
EINECS 260-497-7
CAS No. 56980-93-9
Article Data8
CAS DataBase
Density 1.114 g/cm³
Solubility 22.9mg/L(22.5 oC)
Melting Point 110-112°
Formula C₂₀H₃₃N₃O₄
Boiling Point 586.5 °C at 760 mmHg
Molecular Weight 379.5
Flash Point 308.5 °C
Transport Information
Appearance
Safety
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms (R,S)-Celiprolol;(?à)-Celiprolol;Celiprolol;DL-Celiprolol;Racemic Celiprolol;Selectol;
PSA 90.90000
LogP 3.35460

Celiprolol 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

Product Name

Celiprolol

Celiprolol Specification

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