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131848-97-0

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Basic Information
CAS No.: 131848-97-0
Name: RO-31-8425
Molecular Structure:
Molecular Structure of 131848-97-0 (RO-31-8425)
Formula: C26H24N4O2
Molecular Weight: 424.502
Synonyms: 3-[8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione;
Density: 1.43 g/cm3
Boiling Point: 736.1 °C at 760 mmHg
Flash Point: 399 °C
PSA: 82.05000
LogP: 4.25040
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    Product Name:Ro 31-8425 Synonyms:Bisindoylmaleimide X,HCI salt Cas No.:131848-97-0 M.Wt: 460.96 Formula: C26H24N4O2.HCI Solubility: Purity: >98% Storage: -20℃

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Specification

The 1H-Pyrrole-2,5-dione,3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-, with the CAS registry number of 131848-97-0, is also known as 3-[8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione. Its molecular formula is C26H24N4O2 and molecular weight is 424.49. What's more, its IUPAC name is 3-[8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione. This chemical's classification code is Enzyme inhibitors.

Physical properties about the 1H-Pyrrole-2,5-dione,3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)- are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.41; (7)ACD/KOC (pH 5.5): 2.43; (8)ACD/KOC (pH 7.4): 8.45; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.48 Å2; (13)Index of Refraction: 1.755; (14)Molar Refractivity: 121.47 cm3; (15)Molar Volume: 296.4 cm3; (16)Surface Tension: 60.9 dyne/cm; (17)Density: 1.43 g/cm3; (18)Flash Point: 399 °C; (19)Enthalpy of Vaporization: 107.4 kJ/mol; (20)Boiling Point: 736.1 °C at 760 mmHg; (21)Vapour Pressure: 1.56E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C6C(\c2c1ccccc1n3c2CC(CN)CC3)=C(\c5c4ccccc4n(c5)C)C(=O)N6
(2) InChI: InChI=1/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)
(3) InChIKey: QQKKPWJFHBFCTH-UHFFFAOYAL