cis-2-Methyl-3a,4,5,9b-tetrahydrobenzo(e)isoindoline supplier

Name
2-methyl-2,3,3a,8,9,9b-hexahydro-1H-benzo[e]isoindole
EINECS
CAS No. 54915-17-2
Density 1.032 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇N
Boiling Point 283.513 °C at 760 mmHg
Molecular Weight 187.285
Flash Point 114.464 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms BRN 1241918;5-20-07-00181 (Beilstein Handbook Reference);
PSA
LogP

cis-2-Methyl-3a,4,5,9b-tetrahydrobenzo(e)isoindoline Specification

The cis-2-Methyl-3a,4,5,9b-tetrahydrobenzo(e)isoindoline, with the CAS registry number 54915-17-2, is also known as 5-20-07-00181 (Beilstein Handbook Reference). This chemical's molecular formula is C₁₃H₁₇N and molecular weight is 187.28. What's more, its systematic name is (3aR,9bR)-2-Methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.

Physical properties of cis-2-Methyl-3a,4,5,9b-tetrahydrobenzo(e)isoindoline are: (1)ACD/LogP: 2.818; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.27; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 2.36; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 58.589 cm³; (15)Molar Volume: 181.552 cm³; (16)Polarizability: 23.227×10^-24cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.032 g/cm³; (19)Flash Point: 114.464 °C; (20)Enthalpy of Vaporization: 52.244 kJ/mol; (21)Boiling Point: 283.513 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c12c(cccc1)CC[C@@H]3[C@H]2CN(C3)C
(2)Std. InChI: InChI=1S/C13H17N/c1-14-8-11-7-6-10-4-2-3-5-12(10)13(11)9-14/h2-5,11,13H,6-9H2,1H3/t11-,13+/m0/s1
(3)Std. InChIKey: JMLXYPJMPDOEKO-WCQYABFASA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	300mg/kg (300mg/kg)		Journal of Medicinal Chemistry. Vol. 18, Pg. 206, 1975.

Product Name

2-methyl-2,3,3a,8,9,9b-hexahydro-1H-benzo[e]isoindole

cis-2-Methyl-3a,4,5,9b-tetrahydrobenzo(e)isoindoline Specification

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