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137275-80-0

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Basic Information
CAS No.: 137275-80-0
Name: 2(S)-[3-(1,3-Benzodioxol-5-yloxy)propylaminomethyl]-1,4-benzodioxane hydrochloride
Molecular Structure:
Molecular Structure of 137275-80-0 (2(S)-[3-(1,3-Benzodioxol-5-yloxy)propylaminomethyl]-1,4-benzodioxane hydrochloride)
Formula: C19H22ClNO5
Molecular Weight: 379.84
Synonyms: 3-Benzo[1,3]dioxol-5-yloxy-N-[[(9S)-7,10-dioxabicyclo[4.4.0]deca-1,3,5-trien-9-yl]methyl]propan-1-amine hydrochloride;1,4-Benzodioxin-2-methanamine, 2,3-dihydro-N-(3-(1,3-benzodioxol-5-yloxy)propyl)-, hydrochloride, (S)-;MKC 242;1,4-Benzodioxin-2-methanamine,N-[3-(1,3- benzodioxol-5-yloxy)propyl]-2,3-dihydro-,hydrochloride,(2S)-;
Boiling Point: 491.5 °C at 760 mmHg
Flash Point: 203.8 °C
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  • 5-(3-((2S)-(1,4-benzodioxan-2-ylmethyl)amino)propoxy)-1,3-benzodioxol

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    137275-80-0

    5-(3-((2S)-(1,4-benzodioxan-2-ylmethyl)amino)propoxy)-1,3-benzodioxol

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Specification

The 5-(3-((2S)-(1,4-Benzodioxan-2-ylmethyl)amino)propoxy)-1,3-benzodioxol hydrochloride, with the CAS registry number 137275-80-0, is also known as 3-(1,3-Benzodioxol-5-yloxy)-N-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]propan-1-amine hydrochloride (1:1). It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C19H22ClNO5 and molecular weight is 379.12. What's more, its IUPAC name is called 3-(1,3-Benzodioxol-5-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine hydrochloride.

Physical properties about 5-(3-((2S)-(1,4-Benzodioxan-2-ylmethyl)amino)propoxy)-1,3-benzodioxol hydrochloride are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 49.39 Å2; (7)Flash Point: 203.8 °C; (8)Enthalpy of Vaporization: 75.83 kJ/mol; (9)Boiling Point: 491.5 °C at 760 mmHg; (10)Vapour Pressure: 8.32E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O3c4ccc(OCCCNC[C@@H]1Oc2ccccc2OC1)cc4OC3
(2) InChI: InChI=1S/C19H21NO5.ClH/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17;/h1-2,4-7,10,15,20H,3,8-9,11-13H2;1H/t15-;/m0./s1
(3) InChIKey: GGNCUSDIUUCNKE-RSAXXLAASA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 100mg/kg (100mg/kg)   United States Patent Document. Vol. #5168099,