(1S)-1-(2H5)phenyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 176654
• Molecular Formular: C15H15N
• Molecular Mass: 209.2863
• Monoisotopic Mass: 209.12044949
• SMILES: c1ccc2c(c1)[C@@H](NCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1NCCc2c1cccc2
• InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
• InChIKey: PRTRSEDVLBBFJZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(^2H₅)phenyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-1-(^2H₅)phenyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (1S)-1,2,3,4-Tetrahydro-1-(phenyl-d5)isoquinoline; (+)-1-(Phenyl-d5)-1,2,3,4-tetrahydroisoquinoline; (S)-(+)-1-(Phenyl-d5)-1,2,3,4-tetrahydroisoquinoline; (S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline-d5

Database IDs

• PubChem SID: 164232564
• PubChem CID: 71751641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40933284
• LogD (pH = 7.4): 1.990015
• Log P: 3.3557234
• Molar Refractivity: 66.8984 cm^3
• Polarizability: 26.277822 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P336932

Labelled Solifenacin (S676700) intermediate.

REFERENCES

• Andersson, K., et al.: Drugs, 35, 477 (1988)
• Wallis, R., et al.: Life Sci., 64, 395 (1988)
• Mitsuya, M., et al.: J. Med. Chem., 43, 5017 (1988)
• Ohtake, A., et al.: Eur. J. Pharmacol., 492, 243 (1988)