1-[4-chloro-2,5-bis(2H3)methoxyphenyl]propan-2-amine hydrochloride

• ChemBase ID: 167499
• Molecular Formular: C11H17Cl2NO2
• Molecular Mass: 266.16418
• Monoisotopic Mass: 265.06363415
• SMILES: c1c(c(cc(c1OC)CC(N)C)OC)Cl.Cl
• Canonical SMILES: COc1cc(Cl)c(cc1CC(N)C)OC.Cl
• InChI: InChI=1S/C11H16ClNO2.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: UOWCUOAJVCUYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-2,5-bis(^2H₃)methoxyphenyl]propan-2-amine hydrochloride
• IUPAC Traditional name: 1-[4-chloro-2,5-bis(^2H₃)methoxyphenyl]propan-2-amine hydrochloride
• Synonyms: 4-Chloro-2,5-dimethoxyamphetamine-d6 Hydrochloride; DOC-d6 Hydrochloride; 4-Chloro-2,5-dimethoxy-α-methylbenzeneethanamine-d6 Hydrochloride; 2,5-Dimethoxy-4-chloroamphetamine-d6 Hydrochloride

Database IDs

• PubChem SID: 162261632
• PubChem CID: 71316117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92220676
• LogD (pH = 7.4): -0.30236703
• Log P: 2.0929527
• Molar Refractivity: 61.4364 cm^3
• Polarizability: 24.2288 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D446607

Labelled analogue of 2,5-Dimethoxy-4-chloroamphetamine, a psychedelic drug and a substituted amphetamine of the phenethylamine family. 2,5-Dimethoxy-4-chloroamphetamine acts as a selective 5-HT2A, 5-HT2B, and 5-HT2C receptor partial agonist. The psychedel

REFERENCES

• Nelson, D.L. et al.: Naun.-Schmied. Arch. Pharmacol., 359, 1 (1999)
• Neuvonen, K. et al.: Bioorg. Med. Chem. Lett., 16, 3495 (1999)
• Ewald, A.H. et al.: Toxicol. Lett., 183, 52 (1999)