(3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione hydrochloride

• ChemBase ID: 176392
• Molecular Formular: C23H31ClN4O2S
• Molecular Mass: 463.03584
• Monoisotopic Mass: 462.18562493
• SMILES: N1(CCN(CC1)c1nsc2c1cccc2)CCCCN1C(=O)[C@H]2[C@@H](C1=O)CCCC2.Cl
• Canonical SMILES: O=C1N(CCCCN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1CCCC2.Cl
• InChI: InChI=1S/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+
• InChIKey: HIZFAPMOZFYELI-GNXQHMNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione hydrochloride
• IUPAC Traditional name: perospirone hydrochloride
• Synonyms: (7α,17α)-19-Hydroperoxy-17-hydroxy-7-methyl-19-norpregn-4-en-20-yn-3-one; 10β-Peroxy Δ4-Tibolone

Database IDs

• CAS Number: 105186-34-3
• PubChem SID: 164232302
• PubChem CID: 115367

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5259057
• LogD (pH = 7.4): 3.2394378
• Log P: 3.735449
• Molar Refractivity: 120.2934 cm^3
• Polarizability: 46.83663 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 198-199°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P290300

Δ4-Tibolone derivative. A potential impurity of Δ4-Tibolone (T437505).

REFERENCES

• Grunwell, J.F., et al.: Steroids, 27, 759 (1976)