(1R,4S)-4-(4-bromophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase ID: 154749
• Molecular Formular: C17H19BrClN
• Molecular Mass: 352.69646
• Monoisotopic Mass: 351.03893929
• SMILES: CN[C@@H]1CC[C@H](c2c1cccc2)c1ccc(cc1)Br.Cl
• Canonical SMILES: CN[C@@H]1CC[C@H](c2c1cccc2)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C17H18BrN.ClH/c1-19-17-11-10-14(12-6-8-13(18)9-7-12)15-4-2-3-5-16(15)17;/h2-9,14,17,19H,10-11H2,1H3;1H/t14-,17+;/m0./s1
• InChIKey: FRGRVQZKRCFTHR-SQQLFYIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4-(4-bromophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC Traditional name: (1R,4S)-4-(4-bromophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• Synonyms: CP-53631; (1R,4S)-rel-4-(4-Bromophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Hydrochloride; trans-4-(4-Bromophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Hydrochloride; trans-(±)-4-(4-Bromophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Hydrochloride; CP-53631

Database IDs

• CAS Number: 79836-56-9
• MDL Number: MFCD17215965
• PubChem SID: 162248887
• PubChem CID: 18600609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5002812
• LogD (pH = 7.4): 2.3203883
• Log P: 4.7099633
• Molar Refractivity: 83.7542 cm^3
• Polarizability: 32.494183 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; DMSO: ≥20 mg/mL; Methanol
• Apperance: Pale Yellow Solid; white to off-white powder
• Melting Point: 271-274°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H18BrN · HCl

DETAILS

Sigma Aldrich - PZ0125

Biochem/physiol Actions
CP-53631 is a selective serotonin reuptake inhibitor (SSRI); antidepressant.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - C781220

CP-53631 is a selective serotonin reuptake inhibitor (SSRI); antidepressant.

REFERENCES

• Welch, W.M., et al.: J. Med. Chem., 27, 1508 (1984)