1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine hydrobromide

• ChemBase ID: 131538
• Molecular Formular: C11H17Br2NO2
• Molecular Mass: 355.06618
• Monoisotopic Mass: 352.96260279
• SMILES: CC(Cc1cc(c(cc1OC)Br)OC)N.Br
• Canonical SMILES: COc1cc(Br)c(cc1CC(N)C)OC.Br
• InChI: InChI=1S/C11H16BrNO2.BrH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H
• InChIKey: KOUBEZAODVTFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine hydrobromide
• IUPAC Traditional name: dob-4 hydrobromide
• Synonyms: (±)-DOB hydrobromide; (±)-2,5-Dimethoxy-4-bromoamphetamine hydrobromide; (±)-2,5-二甲氧基-4-溴苯丙胺 氢溴酸盐

Database IDs

• CAS Number: 53581-53-6
• MDL Number: MFCD00069251
• PubChem SID: 24894134; 162225816
• PubChem CID: 62064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75737745
• LogD (pH = 7.4): -0.13536483
• Log P: 2.2576606
• Molar Refractivity: 64.2544 cm^3
• Polarizability: 25.121777 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SH0300000
• 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: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310-H330
• GHS Precautionary statements: P260-P280-P284-P302 + P350-P310
• 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 - D7412

Biochem/physiol Actions
Hallucinogenic; 5-HT2 serotonin receptor agonist.