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

• ChemBase ID: 156358
• Molecular Formular: C11H17BrClNO2
• Molecular Mass: 310.61518
• Monoisotopic Mass: 309.01311847
• SMILES: CC(Cc1cc(c(cc1OC)Br)OC)N.Cl
• Canonical SMILES: COc1cc(Br)c(cc1CC(N)C)OC.Cl
• InChI: InChI=1S/C11H16BrNO2.ClH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H
• InChIKey: SPBBKPOIDQIWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: dob-4 hydrochloride
• Synonyms: (±)-2,5-Dimethoxy-4-bromoamphetamine hydrochloride; DL-DOB hydrochloride; (±)-4-Bromo-2,5-dimethoxyamphetamine hydrochloride; (±)-2,5-二甲氧基-4-溴苯丙胺 盐酸盐; DL-DOB 盐酸盐; (±)-4-溴-2,5-二甲氧基苯丙胺 盐酸盐

Database IDs

• CAS Number: 29705-96-2
• MDL Number: MFCD11975207
• PubChem SID: 162250496
• PubChem CID: 12626562

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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Drug Control: USDEA Schedule I; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98.5% (HPLC)
• 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): C11H16BrNO2 · HCl