2H-1,3-benzodioxol-5-ylmethanamine

• ChemBase ID: 89328
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O1c2c(ccc(c2)CN)OC1
• Canonical SMILES: NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
• InChIKey: ZILSBZLQGRBMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ylmethanamine
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-ylmethanamine
• Synonyms: 3,4-(Methylenedioxy)benzylamine; 3,4-(Methylenedioxy)benzylamine; (1,3-Benzodioxol-5-yl)methylamine; Piperonylamine; 5-(Aminomethyl)-1,3-benzodioxole 97%; 1,3-benzodioxol-5-ylmethylamine; 1,3-Benzodioxole-5-methylamine; Piperonylamine; benzo[d][1,3]dioxol-5-ylmethanamine; 3,4-METHYLENEDIOXYBENZYLAMINE; 1,3-Benzodioxole-5-methanamine; (Benzo[d][1,3]dioxol-5-yl)methanamine; 1,3-Benzodioxol-5-ylmethanamine; 1,3-Benzodioxol-5-ylmethylamine; 1-(1,3-Benzodioxol-5-yl)methanamine; 1-(Aminomethyl)-3,4-(methylenedioxy)benzene; 3,4-Methylenedioxyphenylmethylamine; 5-Aminomethyl-1,3-benzodioxole; NSC 75851; [(Benzo[d][1,3]dioxol-5-yl)methyl]amine; [(Benzodioxol-5-yl)methyl]amine; Piperonylamine; 3,4-亚甲二氧基苯甲胺; 3,4-亚甲二氧基苄胺; 3,4-亚甲二氧基苯甲胺; 胡椒基胺

Database IDs

• CAS Number: 2620-50-0
• EC Number: 220-056-1
• MDL Number: MFCD00005840
• Beilstein Number: 136996
• PubChem SID: 162076208; 24898573
• PubChem CID: 75799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2550833
• LogD (pH = 7.4): -1.2397192
• Log P: 0.7222477
• Molar Refractivity: 40.2983 cm^3
• Polarizability: 16.154884 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-137°C/11mm; 138-139 °C/13 mmHg(lit.); 138-139°C/13mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.214; 1.214 g/mL at 25 °C(lit.)
• Refractive Index: 1.5650; n20/D 1.564(lit.); n20/D 1.565

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

MP Biomedicals - 05216972

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P49503

Packaging
25 g in glass bottle

Toronto Research Chemicals - P490100

Piperonylamine is a metabolite of dopamine analogs.

REFERENCES

• Goodwin, B.L., et al.: Xenobiotica, 24, 129 (1994)