1-(2H-1,3-benzodioxol-5-yl)butan-2-amine hydrochloride

• ChemBase ID: 136685
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: CCC(Cc1ccc2c(c1)OCO2)N.Cl
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10;/h3-4,6,9H,2,5,7,12H2,1H3;1H
• InChIKey: LFRHMTZYADABJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)butan-2-amine hydrochloride
• IUPAC Traditional name: benzodioxolylbutanamine hydrochloride
• Synonyms: BDB; (±)-Benzodioxole-5-butanamine; (±)-1-(3,4-Methylenedioxyphenyl)-2-butanamine hydrochloride; α-Ethyl-1,3-benzodioxole-5-ethanamine Hydrochloride; BDB Hydrochloride; 3,4-Methylenedioxy-α-ethyl-β-phenylethylamine Hydrochloride; NSC 172188; rac Benzodioxole-5-butanamine Ηydrochloride; (±)-苯并二氧杂环戊烯-5-丁胺; (±)-1-(3,4-亚甲二氧基苯基)-2-丁胺 盐酸盐

Database IDs

• CAS Number: 42542-07-4
• MDL Number: MFCD00274058
• PubChem SID: 162230955
• PubChem CID: 3039210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0698223
• LogD (pH = 7.4): -0.5437224
• Log P: 1.9500064
• Molar Refractivity: 53.9961 cm^3
• Polarizability: 21.603128 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2
• Drug Control: USDEA Schedule I; Home Office Schedule 1; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: >90%
• Empirical Formula (Hill Notation): C11H15NO2 · HCl

DETAILS

Sigma Aldrich - M199

Application
Analog of MDMA forensic reference standard.
Packaging
5 mg in glass bottle

Toronto Research Chemicals - B198900

Analog of MDMA forensic reference standard.

REFERENCES

• Fromant, M., et al.: Anal. Biochem., 224, 347 (1995)
• Wickens, H., et al.: Antimicrob. Agents Chemother., 44, 682 (1995)
• Chen, G., et al.: Nat. Biotechnol., 19, 537 (1995)