LRRK2-IN-1 supplier | CasNO.1234480-84-2

Name
LRRK2-IN-1
EINECS
CAS No. 1234480-84-2
Density 1.279 g/cm³
Solubility Soluble to 100 mM in DMSO and to 100 mM in ethanol
Melting Point
Formula C₃₁H₃₈N₈O₃
Boiling Point 787.818 °C at 760 mmHg
Molecular Weight 570.695
Flash Point 430.257 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5,11-Dihydro-2-[[2-methoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one;
PSA 100.76000
LogP 2.87330

LRRK2-IN-1 Specification

The LRRK2-IN-1, with the CAS registry number 1234480-84-2, is also known as 5,11-Dihydro-2-[[2-methoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one. This chemical's molecular formula is C₃₁H₃₈N₈O₃ and molecular weight is 570.69. What's more, its systematic name is 2-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Physical properties of LRRK2-IN-1 are: (1)ACD/LogP: 1.504; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 7.4): 0.56; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 17.71; (8)#H bond acceptors: 11; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 97.38 Å²; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 161.06 cm³; (14)Molar Volume: 446.225 cm³; (15)Polarizability: 63.849×10^-24cm³; (16)Surface Tension: 58.594 dyne/cm; (17)Density: 1.279 g/cm³; (18)Flash Point: 430.257 °C; (19)Enthalpy of Vaporization: 114.603 kJ/mol; (20)Boiling Point: 787.818 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C
(2)Std. InChI: InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
(3)Std. InChIKey: IWMCPJZTADUIFX-UHFFFAOYSA-N

Product Name

LRRK2-IN-1

LRRK2-IN-1 Specification

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