2-(2,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 8416
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(cc(c(cc1)OC)CCN)OC
• Canonical SMILES: NCCc1cc(OC)ccc1OC
• InChI: InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: WNCUVUUEJZEATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)ethanamine
• Synonyms: 2,5-Dimethoxy-phenethylamine; 2C-H; 2,5-Dimethoxyphenethyl amine; 2,5-Dimethoxyphenethylamine; 2,5-Dimethoxyphenethylamine; 2,5-二甲氧基苯乙胺

Database IDs

• CAS Number: 3600-86-0
• MDL Number: MFCD00060614
• PubChem SID: 24861933; 160971723
• PubChem CID: 76632
• CHEMBL: 287047
• Chemspider ID: 69096
• Wikipedia Title: 2C-H

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9312189
• LogD (pH = 7.4): -1.1433969
• Log P: 1.072333
• Molar Refractivity: 52.2128 cm^3
• Polarizability: 20.493088 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138–139 °C (hydrochloride)
• Boiling Point: 160 °C/10 mmHg(lit.); 174°C/20mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.089 g/mL at 25 °C(lit.); 1.09
• Refractive Index: n20/D 1.5424(lit.)

Safety Information

• Storage Warning: IRRITANT, AIR SENSITIVE
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: rat ... Htr2a(29595), Htr2c(25187)

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2CH2NH2

DETAILS

Sigma Aldrich - 357677

Packaging
1 g in glass bottle