SCH 563705 supplier | CasNO.473728-58-4

Name
3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
EINECS
CAS No. 473728-58-4
Density 1.29 g/cm³
Solubility
Melting Point
Formula C₂₃H₂₇N₃O₅
Boiling Point 555.9 °C at 760 mmHg
Molecular Weight 425.48
Flash Point 290 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-[[3-[(DIMETHYLAMINO)CARBONYL]-2-HYDROXYPHENYL]AMINO]-4-[[(R)-1-(4-ISOPROPYLFURAN-2-YL)PROPYL]AMINO]CYCLOBUT-3-ENE-1,2-DIONE;3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-yl)propyl]amino;SCH 563705;3-[[3-[(DiMethylaMino)carbonyl]-2-hydroxyphenyl]aMino]-4-[[(R)-1-(4-isopropylfuran-2-yl)propyl]aMino]cyclobut-3-ene-1
PSA 111.88000
LogP 3.79050

SCH 563705 Specification

The cas register number of 3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is 473728-58-4. It also can be called as 2-Hydroxy-3-[(2-{[(1R)-1-(4-isopropyl-2-furyl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-N,N-dimethylbenzamid and the Systematic name about this chemical is 3-[[3,4-dioxo-2-[[(1S)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Physical properties about 3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 16.97; (6)ACD/BCF (pH 7.4): 11.25; (7)ACD/KOC (pH 5.5): 263.69; (8)ACD/KOC (pH 7.4): 174.77; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 83.3Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 114.55 cm³; (15)Molar Volume: 328 cm³; (16)Surface Tension: 59.2 dyne/cm; (17)Density: 1.29 g/cm³; (18)Flash Point: 290 °C; (19)Enthalpy of Vaporization: 86.85 kJ/mol; (20)Boiling Point: 555.9 °C at 760 mmHg; (21)Vapour Pressure: 5.79E-13 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(N(C)C)c1cccc(c1O)NC=3C(=O)C(=O)C=3N[C@@H](c2occ(c2)C(C)C)CC
2.InChI: InChI=1/C23H27N3O5/c1-6-15(17-10-13(11-31-17)12(2)3)24-18-19(22(29)21(18)28)25-16-9-7-8-14(20(16)27)23(30)26(4)5/h7-12,15,24-25,27H,6H2,1-5H3/t15-/m1/s1
3.InChIKey: DGKQQEVYYPCMNE-OAHLLOKOBH
4.Std. InChI: InChI=1S/C23H27N3O5/c1-6-15(17-10-13(11-31-17)12(2)3)24-18-19(22(29)21(18)28)25-16-9-7-8-14(20(16)27)23(30)26(4)5/h7-12,15,24-25,27H,6H2,1-5H3/t15-/m1/s1

Product Name

3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

SCH 563705 Specification

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