2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 8563
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1cc(cc2c1OCO2)CCN.Cl
• Canonical SMILES: NCCc1ccc2c(c1)OCO2.Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: methylenedioxyphenethylamine hydrochloride
• Synonyms: (±)-N-Ethyl-3,4-methylenedioxyamphetamine hydrochloride; 2-(1,3-Benzodioxol-5-yl)ethylamine hydrochloride; Homopiperonylamine hydrochloride; 2-[3,4-(Methylenedioxy)phenyl]ethylamine hydrochloride; 3,4-Methylenedioxyphenethylamine hydrochloride; 3,4-Methylenedioxyphenethylamine hydrochloride; (±)-N-乙基-3,4-亚甲基二氧苯异丙胺 盐酸盐; 3,4-亚甲二氧苯乙胺 盐酸盐

Database IDs

• CAS Number: 1653-64-1; 74341-78-9
• MDL Number: MFCD01659568; MFCD00035193
• PubChem SID: 160971870; 24879873
• PubChem CID: 74246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9987578
• LogD (pH = 7.4): -1.2906759
• Log P: 1.010909
• Molar Refractivity: 45.0533 cm^3
• Polarizability: 17.920794 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-214°C; 213-214°C; 216-218 °C(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL, MOISTURE SENSITIVE
• RTECS: SH9710000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: USDEA Schedule I; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H11NO2 · HCl

DETAILS

Sigma Aldrich - 560529

Packaging
1, 5 g in glass bottle