Basic information
- CAS
1653-64-1- Standard SMILES
Cl.NCCc1ccc2c(c1)OCO2- InChIKey
NDYXFQODWGEGNU-UHFFFAOYSA-N- Molecular formula
- C9H12ClNO2
- Average molar mass
- 201.65 g/mol
- Monoisotopic mass
- 201.0556563
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-5-ethanamine, hydrochloride (1:1)
- IUPAC
- 2-(1,3-benzodioxol-5-yl)ethanamine;hydrochloride
- English name
- 3,4-Methylenedioxyphenethylamine hydrochloride
- Molecular formula
- C9H12ClNO2
- Molecular weight
- 201.65
Names & synonyms
1653-64-11,3-Benzodioxole-5-ethanamine, hydrochloride (1:1)2-(3,4-Methylenedioxyphenyl)ethylamine hydrochloridePhenethylamine, 3,4-methylenedioxy-, hydrochloride1,3-Benzodioxole-5-ethanamine, hydrochloride3,4-Methylenedioxy-beta-phenylethylamine hydrochlorideDTXSID80167882RefChem:1052709DTXCID10903733,4-Methylenedioxyphenethylamine hydrochloride1,3-Benzodioxole-5-ethanamine Hydrochloride2-(Benzo[d][1,3]dioxol-5-yl)ethanamine hydrochloride
Show more names
TIMTEC-BB SBB003528Piperonal Impurity 3Syringaresinol Impurity 23,4-Methylenedioxyphenethylami2-(1,3-BENZODIOXOL-5-YL)ETHANAMINE3,4-(METHYLENEDIOXYPHENYL)ETHYLAMINE HClMETHYLENEDIOXYPHENETHYLAMINE HYDROCHLORIDE3,4-METHYLENEDIOXYPHENETHYLAMINE HYDROCHLO2-(1,3-benzodioxol-5-yl)ethanamine chloride
homopiperonylamine hydrochlorideMFCD000351932-(1,3-benzodioxol-5-yl)ethanamine;hydrochloride7SUB6XH7D83,4-(Methylenedioxy)phenylethylamine hydrochloride3,4-Methylenedioxy-.beta.-phenylethylamine hydrochloride2-(benzo[d][1,3]dioxol-5-yl)ethan-1-amine hydrochlorideNSC 28335
Properties
Computed structural properties
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 216 · 216-218 °C(lit.)
- Boiling point
- 166 ℃ · 166℃
- Density
- 1.225 · 1.225
- refractive index
- 1.562 · 1.5620
- InChI
- InChI=1S/C9H11NO2.ClH/c10-4-3-7-1-2-8-9(5-7)12-6-11-8;/h1-2,5H,3-4,6,10H2;1H
- InChIKey
- NDYXFQODWGEGNU-UHFFFAOYSA-N
- SMILES
- C12OCOC=1C=CC(CCN)=C2.Cl
- CAS DataBase Reference
- 1653 · 1653-64-1(CAS DataBase Reference)
- FDA UNII
- 7 SUB6XH7D8 · 7SUB6XH7D8
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- SH9710000
- ridadr
- UN 2811 6.1/PG 2
- risk_code
- 26/27/28-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T+,Xi
- safety_code
- 22-26-36/37/39-45-24/25
- hazard_class
- IRRITANT, IRRITANT-HARMFUL, MOISTURE SENSITIVE
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,4-Methylenedioxyphenethylamine hydrochloride may be used to synthesize N-(3,4-methylenedioxyphenethyl)-2-(3-bromo-4-methoxyphenyl)acetamide.
Uses1,3-Benzodioxole-5-ethanamine Hydrochloride is used in the synthesis of bifendate derivatives as anticancer agents through Pgp inhibition.
General Description3,4-Methylenedioxyphenethylamine hydrochloride can be synthesized by reacting aluminum chloride, LiAlH4 and 3,4-methylenedioxyphenylacetonitrile.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers99 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海策嵘生物科技有限公司[email protected]
山东科研制药有限公司13053388919 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
Related reactions
27 records
Compound notes
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