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| CAS No.: | 162750-10-9 |
|---|---|
| Name: | 1-{(3S)-6-[(2,6-difluorobenzyl)oxy]-2,3-dihydro-1-benzofuran-3-yl}-1-hydroxyurea |
| Molecular Structure: | |
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| Formula: | C16H14 F2 N2 O4 |
| Molecular Weight: | 336.295 |
| Synonyms: | Urea,N-[6-[(2,6-difluorophenyl)methoxy]-2,3-dihydro-3-benzofuranyl]-N-hydroxy-,(S)-; SB 210661 |
| Density: | 1.5g/cm3 |
| Boiling Point: | 502.6°C at 760 mmHg |
| Flash Point: | 257.8°C |
| Hazard Symbols: | A reproductive hazard. |
| Safety: | Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx and F−. |
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Chemistry
Molecule structure of SB 210661 (CAS NO.162750-10-9):
IUPAC Name: 1-[(3S)-6-[(2,6-Difluorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]-1-hydroxyurea
Molecular Weight: 336.290166 g/mol
Molecular Formula: C16H14F2N2O4
Density: 1.5 g/cm3
Boiling Point: 502.6 °C at 760 mmHg
Flash Point: 257.8 °C
Index of Refraction: 1.644
Molar Refractivity: 80.77 cm3
Molar Volume: 222.8 cm3
Polarizability: 32.02×10-24 cm3
Surface Tension: 66.4 dyne/cm
Enthalpy of Vaporization: 81.26 kJ/mol
Vapour Pressure: 6.36E-11 mmHg at 25 °C
XLogP3-AA: 1.6
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 336.092163
MonoIsotopic Mass: 336.092163
Topological Polar Surface Area: 85
Heavy Atom Count: 24
Complexity: 446
Defined Atom StereoCenter Count: 1
Canonical SMILES: C1C(C2=C(O1)C=C(C=C2)OCC3=C(C=CC=C3F)F)N(C(=O)N)O
Isomeric SMILES: C1[C@H](C2=C(O1)C=C(C=C2)OCC3=C(C=CC=C3F)F)N(C(=O)N)O
InChI: InChI=1S/C16H14F2N2O4/c17-12-2-1-3-13(18)11(12)7-23-9-4-5-10-14(20(22)16(19)21)8-24-15(10)6-9/h1-6,14,22H,7-8H2,(H2,19,21)/t14-/m1/s1
InChIKey of SB 210661 (CAS NO.162750-10-9): INZXHTIWZWAZKX-CQSZACIVSA-N
Safety Profile
Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx and F−.
Specification
SB 210661 (CAS NO.162750-10-9) is also named as 1-((3S)-6-((2,6-Difluorophenyl)methoxy)-2,3-dihydrobenzofuran-3-yl)-1-hydroxyurea .