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Name
6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one
- EINECS 813-858-3
- CAS No. 868049-49-4
- Article Data3
- CAS DataBase
- Density 1.251 g/cm3
- Solubility
- Melting Point
- Formula C21H26N2O5
- Boiling Point 649.05 °C at 760 mmHg
- Molecular Weight 386.448
- Flash Point 346.333 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms OLODATEROL;Striverdi Respimat;BI 1744;6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;UNII-VD2YSN1AFD;
- PSA 103.54000
- LogP 2.85200
6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one Specification
The CAS number of the 6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one is 868049-49-4. Its molecular formula is C21H26N2O5. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 3; (7)#H bond acceptors: 7; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 100.05Å2; (11)Index of Refraction: 1.596; (12)Molar Refractivity: 105.126 cm3; (13)Molar Volume: 308.933 cm3; (14)Polarizability: 41.675×10-24cm3; (15)Surface Tension: 52.62 dyne/cm; (16)Enthalpy of Vaporization: 100.548 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1Nc2c(OC1)c(cc(O)c2)[C@@H](O)CNC(C)(C)Cc3ccc(OC)cc3
(2)InChI: InChI=1/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
(3)InChIKey: COUYJEVMBVSIHV-SFHVURJKBP
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