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CAS No.: | 393569-31-8 |
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Name: | SPLA2 INHIBITOR |
Molecular Structure: | |
Formula: | C31H37NO4 |
Molecular Weight: | 487.639 |
Synonyms: | (S)-5-(4-Benzyloxyphenyl)-4-((7-phenylheptanoyl)amino)pentanoic acid;KH 064; |
Density: | 1.124 g/cm3 |
Melting Point: | 133-135 °C |
Boiling Point: | 720.905 °C at 760 mmHg |
Flash Point: | 389.79 °C |
Safety: | 22-24/25 |
The sPLA2 inhibitor, with the CAS registry number 393569-31-8, is also known as (S)-5-(4-Benzyloxyphenyl)-4-((7-phenylheptanoyl)amino)pentanoic acid. This chemical's molecular formula is C31H37NO4 and molecular weight is 487.64. What's more, its systematic name is (4S)-5-[4-(Benzyloxy)phenyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid. You should not breathe dust. When using it, you must avoid contact with skin and eyes.
Physical properties of sPLA2 inhibitor are: (1)ACD/LogP: 6.163; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.15; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 2762.85; (6)ACD/BCF (pH 7.4): 43.45; (7)ACD/KOC (pH 5.5): 5214.09; (8)ACD/KOC (pH 7.4): 82.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 75.63 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 142.932 cm3; (15)Molar Volume: 433.662 cm3; (16)Polarizability: 56.663×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.124 g/cm3; (19)Flash Point: 389.79 °C; (20)Enthalpy of Vaporization: 110.557 kJ/mol; (21)Boiling Point: 720.905 °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(O)CC[C@H](NC(=O)CCCCCCc1ccccc1)Cc3ccc(OCc2ccccc2)cc3
(2)Std. InChI: InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
(3)Std. InChIKey: KWLUIYFCMHKLKY-NDEPHWFRSA-N