[(2S)-1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine hydrochloride

• ChemBase ID: 132240
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C[C@@H](Cc1ccc2c(c1)OCO2)NC.Cl
• Canonical SMILES: CN[C@H](Cc1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10;/h3-4,6,8,12H,5,7H2,1-2H3;1H/t8-;/m0./s1
• InChIKey: LUWHVONVCYWRMZ-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine hydrochloride
• IUPAC Traditional name: [(2S)-1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine hydrochloride
• Synonyms: S-(+)-MDMA hydrochloride; S(+)-3,4-Methylenedioxymethamphetamine hydrochloride; 摇头丸

Database IDs

• CAS Number: 64057-70-1
• MDL Number: MFCD00153834
• PubChem SID: 162226517; 24896642
• PubChem CID: 22831525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3648726
• LogD (pH = 7.4): -0.76064247
• Log P: 1.8600644
• Molar Refractivity: 54.2467 cm^3
• Polarizability: 21.603132 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid
• Optical Rotation: [α]24/D +18.38°, c = 1 in H2O(lit.)

Safety Information

• RTECS: SH5700000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: 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

DETAILS

Sigma Aldrich - M139

Biochem/physiol Actions
Hallucinogen; releases dopamine and serotonin from nerve terminals; selective serotonergic neurotoxin.