The 1843U89, with the CAS registry number 139987-54-5, is also known as 2-(5-(((1,2-Dihydro-3-methyl-1-oxobenzo(f)quinazolin-9-yl)methyl)amino)-1-oxo-2-isoindolinyl)glutaric acid. This chemical's molecular formula is C27H24N4O6 and molecular weight is 500.5. What's more, its IUPAC name is (2S)-2-[6-[(3-methyl-1-oxo-4H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid. Its classification codes are: (1)Antineoplastic agents; (2)Enzyme inhibitors; (3)Folic acid antagonists.
Physical properties of 1843U89 are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -4.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 108.82 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 132.28 cm3; (15)Molar Volume: 331.7 cm3; (16)Polarizability: 52.44×10-24cm3; (17)Surface Tension: 65.1 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 469.3 °C; (20)Enthalpy of Vaporization: 129.81 kJ/mol; (21)Boiling Point: 852.4 °C at 760 mmHg; (22)Vapour Pressure: 6.35E-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC(=O)C2=C(N1)C=CC3=C2C=C(C=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)C(CCC(=O)O)C(=O)O
(2)Isomeric SMILES: CC1=NC(=O)C2=C(N1)C=CC3=C2C=C(C=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)[C@@H](CCC(=O)O)C(=O)O
(3)InChI: InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
(4)InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
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