6-[2-(methylamino)propyl]-2H-1,3-benzodioxol-5-ol

• ChemBase ID: 153410
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CC(Cc1cc2c(cc1O)OCO2)NC
• Canonical SMILES: CC(NC)Cc1cc2OCOc2cc1O
• InChI: InChI=1S/C11H15NO3/c1-7(12-2)3-8-4-10-11(5-9(8)13)15-6-14-10/h4-5,7,12-13H,3,6H2,1-2H3
• InChIKey: RQQIIXFYTHWFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(methylamino)propyl]-2H-1,3-benzodioxol-5-ol
• IUPAC Traditional name: 6-[2-(methylamino)propyl]-2H-1,3-benzodioxol-5-ol
• Synonyms: 6-Hydroxy-MDMA; (±)-6-Hydroxy-3,4-methylenedioxymethamphetamine; 6-羟基-MDMA; (±)-6-羟基-3,4-亚甲二氧基甲基苯丙胺

Database IDs

• CAS Number: 138808-79-4
• MDL Number: MFCD00171438
• PubChem SID: 162247549
• PubChem CID: 3954029

CALCULATED PROPERTIES

• Acid pKa: 10.216799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6357415
• LogD (pH = 7.4): -0.66192335
• Log P: 1.0552574
• Molar Refractivity: 56.2276 cm^3
• Polarizability: 22.217089 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H15NO3

DETAILS

Sigma Aldrich - H7149

Biochem/physiol Actions
A metabolite of MDMA