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CAS No.: | 34784-64-0 |
---|---|
Name: | Tertatolol |
Molecular Structure: | |
Formula: | C16H25NO2S |
Molecular Weight: | 295.444 |
Synonyms: | Tertatolol;DL-TERTATOLOL;Tertatotol;D07182;Tertatolol (inn) |
Melting Point: | 70-72° |
PSA: | 66.79000 |
LogP: | 3.24360 |
Molecule structure of dl-Tertatalol (CAS NO.34784-64-0):
IUPAC Name: 1-(tert-Butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
Molecular Weight: 295.4402 g/mol
Molecular Formula: C16H25NO2S
Density: 1.112 g/cm3
Boiling Point: 465 °C at 760 mmHg
Flash Point: 235 °C
Index of Refraction: 1.562
Molar Refractivity: 86.11 cm3
Molar Volume: 265.5 cm3
Polarizability: 34.14×10-24 cm3
Surface Tension: 43.4 dyne/cm
Enthalpy of Vaporization: 76.55 kJ/mol
Vapour Pressure: 1.9E-09 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 295.1606
MonoIsotopic Mass: 295.1606
Topological Polar Surface Area: 41.5
Heavy Atom Count: 20
Complexity: 293
Canonical SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O
InChI: InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,
9-11H2,1-3H3
InChIKey of dl-Tertatalol (CAS NO.34784-64-0): HTWFXPCUFWKXOP-UHFFFAOYSA-N
1. | orl-man TDLo:39 mg/kg/78W-I:PNS,BLD,SKN | ARHEAW Arthritis and Rheumatism. 31 (1988),145. |
Human systemic effects. When heated to decomposition it emits toxic vapors of NOx and SOx.
dl-Tertatalol (CAS NO.34784-64-0) is also named as (+-)-1-((3,4-Dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-
dimethylethyl)amino)-2-propanol ; S 2395 ; Tertatolol ; Tertatololum ; Tertatololum [Latin] ; UNII-9ZO341YQXP ; (+-)-1-(tert-Butylamino)-3-(thiochroman-8-yloxy)-2-propanol ; 2-Propanol, 1-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-
((1,1-dimethylethyl)amino)-, (+-)- .