(2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride

• ChemBase ID: 178378
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1cc(c2c(c1)C[C@H](CC2)NCCC)OC.Cl
• Canonical SMILES: CCCN[C@H]1CCc2c(C1)cccc2OC.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-3-9-15-12-7-8-13-11(10-12)5-4-6-14(13)16-2;/h4-6,12,15H,3,7-10H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: ZOKTXMBBTXQAIC-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• IUPAC Traditional name: (2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• Synonyms: (S)-5-Methoxy-N-propyl-2-Aminotetralin Hydrochloride; (S)-1,2,3,4-Tetrahydro-5-methoxy-N-propyl-2-naphthalenamine Hydrochloride

Database IDs

• CAS Number: 93601-86-6
• PubChem SID: 164234288
• PubChem CID: 24754405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14770791
• LogD (pH = 7.4): 0.24344192
• Log P: 3.0861392
• Molar Refractivity: 67.3776 cm^3
• Polarizability: 26.40184 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 258-260°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T293875

Intermediate in the production of antipsychotic agents and antiparkinson medications.

REFERENCES

• Homan, E., et al.: Bioorg. Med. Chem., 7, 1263 (1999)
• Biswas, S., et al.: J. Med. Chem., 51, 101 (1999)