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

• ChemBase ID: 131803
• Molecular Formular: C11H17ClINO2
• Molecular Mass: 357.61565
• Monoisotopic Mass: 356.99925447
• SMILES: C[C@@H](Cc1cc(c(cc1OC)I)OC)N.Cl
• Canonical SMILES: COc1cc(I)c(cc1C[C@@H](N)C)OC.Cl
• InChI: InChI=1S/C11H16INO2.ClH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H/t7-;/m0./s1
• InChIKey: QVFDMWGKHUFODK-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: (2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine hydrochloride
• Synonyms: S(+)-DOI hydrochloride

Database IDs

• CAS Number: 99665-05-1
• MDL Number: MFCD00153797
• PubChem SID: 162226080
• PubChem CID: 13547411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5972032
• LogD (pH = 7.4): 0.024494693
• Log P: 2.4178524
• Molar Refractivity: 69.9941 cm^3
• Polarizability: 27.461819 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble
• Apperance: white solid
• Optical Rotation: [α]22/D +11.85°, c = 1.9 in H2O(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: Home Office Schedule 1

DETAILS

Sigma Aldrich - D154

Biochem/physiol Actions
Less potent enantiomer of (±)-DOI.