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1,4-Benzodioxan-6-amine

1,4-Benzodioxan-6-amine structure

CAS No:
22013-33-8
Formula:
C8H9NO2
Chemical Name:
1,4-Benzodioxan-6-amine
Synonyms:
1,4-Benzodioxin-6-amine,2,3-dihydro-;1,4-Benzodioxan-6-amine;2,3-Dihydro-1,4-benzodioxin-6-amine;6-Amino-1,4-benzodioxane;3,4-(Ethylenedioxy)aniline;6-Amino-2,3-dihydro-1,4-benzodioxin;2,3-Dihydrobenzo[1,4]dioxin-6-ylamine;2,3-Dihydrobenzo[b][1,4]dioxin-6-amine;6-Amino-2,3-dihydro-1,4-benzodioxine;6-Amino-2,3-dihydrobenzo[b][1,4]dioxane;6-Amino-2,3-dihydrobenzo[b][1,4]dioxine;2,3-Dihydro-1,4-benzodioxin-6-ylamine
Categories:
Chemical Reagents > Organic Reagents

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Description

brown to black viscous liquid after melting

1,4-Benzodioxan-6-amine Basic Attributes

Molecular Weight：

151.16

Exact Mass：

151.16

BRN：

6447

EC Number：

244-718-4

DSSTox ID：

DTXSID50176461

HScode：

29329995

Characteristics

PSA：

44.5

XLogP3：

0.8

Appearance：

Brown to black Viscous Liquid After Melting

Density：

1.231 g/mL at 25 °C(lit.)

Melting Point：

207-208 °C

Boiling Point：

149-150 °C @ Press: 2 Torr

Flash Point：

>230 °F

Refractive Index：

n20/D 1.599(lit.)

Water Solubility：

H2O: insoluble

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.0017mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

2810

wgk germany：

hazard class code：

20/21/22-36/37/38-38

safety instructions：

26-37/39-36/37-36

Marks：

Xn,Xi

Hazard note：

Harmful

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Danger|H302 (97.87%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1,4-Benzodioxan-6-amine Use and Manufacturing

Methods of Manufacturing

2L autoclave was charged with 102.0g (0.54mol) of Intermediate 2, 3.7g palladium on carbon catalyst, 700 g of the of THF, warmed to 40 ~ 45 , maintaining the internal pressure of hydrogen charging 5 ~ 7atm 10h reaction, the reaction completion, said palladium-carbon catalyst was filtered off, the filtrate removal of THF, to give 62.2 g of red-brown oily liquid, namely intermediate 3, yield: 76.3percentCompound 27 (200mg), methanol (2OmL), and Pd/C (100mg) catalysts were put into a 5OmL of one-necked flask, and fully stirred to dissolve. And then hydrogen gas was bubbled into the reaction mixture at room temperature and reacted overnight. After, the reaction mixture wasfiltered and the filtrate was concentrated in vacuum to afford 190mg Compound 28, which was used in the next step without further purification. MS: 152 (M+H).

Uses

3,4-Ethylenedioxyaniline is a probe fragment screened to identify its ability to induce a conformation in HIV-1 transactivation response element (TAR) RNA in efforts to develop TAR-binding antiviral drugs.

Computed Properties

Molecular Weight:151.16
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:151.063328530
Monoisotopic Mass:151.063328530
Topological Polar Surface Area:44.5
Heavy Atom Count:11
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 22013-33-8

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