CAS No.33446-21-8,MDAT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	33446-21-8
Name:	MDAT

Formula:	C₁₁H₁₄ClNO₂
Molecular Weight:	227.691
Synonyms:	Chlorhydrate de l amino-2 methylenedioxy-6,7 tetraline [French];5,6,7,8-Tetrahydrobenzo[f][1,3]benzodioxol-6-ylazanium chloride;5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol-6-aminium chloride;Naphtho(2,3-d)-1,3-dioxol-6-amine, 5,6,7,8-tetrahydro-, hydrochloride;
Boiling Point:	331.7 °C at 760 mmHg
Flash Point:	169.1 °C
PSA:	44.48000
LogP:	2.73360

Synthetic route

: 2-(N-benzylamino)-6,7-(methylenedioxy)-1,2,3,4-tetrahydronaphthalene hydrochloride

: 33446-21-8
6,7-(methylenedioxy)-2-aminotetralin hydrochloride

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In ethanol under 2585.7 Torr;	100%

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Specification

The 5,6,7,8-Tetrahydronaphtho(2,3-d)-1,3-dioxol-6-amine hydrochloride, with the CAS registry number 33446-21-8, is also known as Naphtho(2,3-d)-1,3-dioxol-6-amine, 5,6,7,8-tetrahydro-, hydrochloride. This chemical's molecular formula is C₁₁H₁₄ClNO₂ and molecular weight is 227.69. What's more, its IUPAC name is 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylazanium chloride. Its classification code is Drug / Therapeutic Agent.

Physical properties of 5,6,7,8-Tetrahydronaphtho(2,3-d)-1,3-dioxol-6-amine hydrochloride are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.13; (4)ACD/LogD (pH 7.4): -0.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 18.46 Å²; (13)Flash Point: 169.1 °C; (14)Enthalpy of Vaporization: 57.44 kJ/mol; (15)Boiling Point: 331.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000153 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC2=CC3=C(C=C2CC1[NH3+])OCO3.[Cl-]
(2)InChI: InChI=1S/C11H13NO2.ClH/c12-9-2-1-7-4-10-11(14-6-13-10)5-8(7)3-9;/h4-5,9H,1-3,6,12H2;1H
(3)InChIKey: HJAODZPOBGXIMY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	84mg/kg (84mg/kg)		Chimica Therapeutica. Vol. 6, Pg. 196, 1971.