2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 153513
• Molecular Formular: C10H15BrClNO2
• Molecular Mass: 296.5886
• Monoisotopic Mass: 294.99746841
• SMILES: COc1cc(c(cc1Br)OC)CCN.Cl
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)Br.Cl
• InChI: InChI=1S/C10H14BrNO2.ClH/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12;/h5-6H,3-4,12H2,1-2H3;1H
• InChIKey: UJTWHDAMHSIRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: bdmpea hydrochloride
• Synonyms: (±)-4-Bromo-2,5-dimethoxybenzeneethanamine hydrochloride; Nexus; (±)-1-(4-Bromo-2,5-dimethoxyphenyl)-2-ethanamine hydrochloride

Database IDs

• CAS Number: 66142-81-2
• MDL Number: MFCD00274029
• PubChem SID: 24891599; 162247652
• PubChem CID: 151318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1619713
• LogD (pH = 7.4): -0.36834362
• Log P: 1.8410856
• Molar Refractivity: 59.8356 cm^3
• Polarizability: 23.302355 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid

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: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Empirical Formula (Hill Notation): C10H14BrNO2 · HCl

DETAILS

Sigma Aldrich - B159

Biochem/physiol Actions
Hallucinogen; analog of (±)-DOB HBr (Prod. No. D7412).