-
Name
PD318088
- EINECS
- CAS No. 391210-00-7
- Density 1.993 g/cm3
- Solubility
- Melting Point
- Formula C16H13BrF3IN2O4
- Boiling Point
- Molecular Weight 561.09
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide;
- PSA 94.31000
- LogP 3.87700
PD 318088 Specification
The PD 318088 has the CAS registry number 391210-00-7. This chemical's molecular formula is C16H13BrF3IN2O4 and molecular weight is 561.09. What's more, its systematic name is 5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide.
Physical properties of PD 318088 are: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 260479; (6)ACD/BCF (pH 7.4): 260479; (7)ACD/KOC (pH 5.5): 261930; (8)ACD/KOC (pH 7.4): 261929; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 90.82 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 103.868 cm3; (15)Molar Volume: 281.471 cm3; (16)Polarizability: 41.177×10-24 cm3; (17)Surface Tension: 62.469 dyne/cm; (18)Density: 1.993 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F
(2)InChI: InChI=1/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)
(3)InChIKey: XXSSGBYXSKOLAM-UHFFFAOYAK
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