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

• ChemBase ID: 131025
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: CC(Cc1ccc2c(c1)OCO2)N.Cl
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9;/h2-3,5,7H,4,6,11H2,1H3;1H
• InChIKey: XLAOKZDOZHZWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 3,4-methylenedioxyamphetamine hydrochloride
• Synonyms: (±)-3,4-Methylenedioxyamphetamine hydrochloride solution; (±)-α-Methyl-1,3-benzodioxole-5-ethanamine hydrochloride; (±)-3,4-Methylenedioxyamphetamine hydrochloride; (±)-3,4-亚甲二氧基苯异丙胺 盐酸盐 溶液; MDA 盐酸盐; (±)-3,4-亚甲二氧基苯异丙胺 盐酸盐

Database IDs

• CAS Number: 6292-91-7
• MDL Number: MFCD00058557
• PubChem SID: 162225303; 24897087
• PubChem CID: 110823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5914439
• LogD (pH = 7.4): -1.0455191
• Log P: 1.4274839
• Molar Refractivity: 49.4721 cm^3
• Polarizability: 19.761404 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: DF4915700
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 25-36/37/38
• Safety Statements: 16-36/37-45; 26-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H301-H315-H319-H335
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 2811 6.1/PG 2
• Drug Control: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule I; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98% (TLC); ≥98.5% (HPLC)
• Concentration: ~1 mg/mL in methanol
• Grade: analytical standard, for drug analysis
• Suitability: corresponds for H-NMR
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H13NO2 · HCl

DETAILS

Sigma Aldrich - 56458

Packaging
ampoule contains 1.2mL solution