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54915-17-2

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Basic Information
CAS No.: 54915-17-2
Name: 2-methyl-2,3,3a,8,9,9b-hexahydro-1H-benzo[e]isoindole
Molecular Structure:
Molecular Structure of 54915-17-2 (2-methyl-2,3,3a,8,9,9b-hexahydro-1H-benzo[e]isoindole)
Formula: C13H17N
Molecular Weight: 187.285
Synonyms: BRN 1241918;5-20-07-00181 (Beilstein Handbook Reference);
Density: 1.032 g/cm3
Boiling Point: 283.513 °C at 760 mmHg
Flash Point: 114.464 °C
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  • 2H-Benz(e)isoindoline, 3a,4,5,9b-tetrahydro-2-methyl-, (Z)-

  • Casno:

    54915-17-2

    2H-Benz(e)isoindoline, 3a,4,5,9b-tetrahydro-2-methyl-, (Z)-

    Min.Order: 1 Gram

    FOB Price:  USD $ 0.0-0.0

    Shandong Mopai Biotechnology Co., LTD is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, special chemicals and OLED intermediates and other fine chemicals. W

    Shandong Mopai Biotechnology Co., LTD is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, s

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    Tel:+86-15965530500

    Address:shandong

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  • 2H-Benz(e)isoindoline, 3a,4,5,9b-tetrahydro-2-methyl-, (Z)-

  • Casno:

    54915-17-2

    2H-Benz(e)isoindoline, 3a,4,5,9b-tetrahydro-2-methyl-, (Z)-

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    hight degree of purity Application:Fine chemical intermediates, used as the main raw material for he synthesis of various pesticides, medicines, surfactants, polymer monomers, Knd Kntifungal agents

    Antimex Chemical Limied, was founded in 2001, we are specializing in manufacturing & researching of Active pharmaceutical Ingredients,Veterinary pharm APIs,cosmetic ingredients,and

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    Tel:0086-21-50563169

    Address:Room1027,No.Jinyu Road,Pudong

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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.