-
Name
(R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)benzamide
- EINECS
- CAS No. 473727-83-2
- Article Data4
- CAS DataBase
- Density 1.346 g/cm3
- Solubility
- Melting Point 118-120 °C
- Formula C21H23N3O5
- Boiling Point 548.67 °C at 760 mmHg
- Molecular Weight 397.431
- Flash Point 285.626 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;
- PSA 111.88000
- LogP 2.97550
SCH 527123 Specification
The SCH 527123, with the CAS registry number 473727-83-2, is also known as 3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione. This chemical's molecular formula is C21H23N3O5 and molecular weight is 397.42. What's more, its systematic name is called 2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobuten-1-yl)amino]benzamide.
Physical properties about SCH 527123 are: (1)ACD/LogP: 1.046; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 3.65; (6)ACD/BCF (pH 7.4): 2.42; (7)ACD/KOC (pH 5.5): 87.71; (8)ACD/KOC (pH 7.4): 58.13; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 111.88 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 105.317 cm3; (15)Molar Volume: 295.168 cm3; (16)Polarizability: 41.751×10-24cm3; (17)Surface Tension: 63.142 dyne/cm; (18)Density: 1.346 g/cm3; (19)Flash Point: 285.626 °C; (20)Enthalpy of Vaporization: 85.928 kJ/mol; (21)Boiling Point: 548.67 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N(C)C)c1cccc(c1O)N/C2=C(/C(=O)C2=O)N[C@@H](c3oc(cc3)C)CC
(2) InChI: InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
(3) InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
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