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105186-34-3 molecular structure
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(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 and InChIs

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

Cite this record

CBID:176392 http://www.chembase.cn/molecule-176392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
105186-34-3
PubChem SID
164232302
PubChem CID
115367

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P290300 external link Add to cart
PubChem 115367 external link
Data Source Data ID Price
TRC
P290300 external link Add to cart Please log in.
Data Source Data ID
PubChem 115367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5259057  LogD (pH = 7.4) 3.2394378 
Log P 3.735449  Molar Refractivity 120.2934 cm3
Polarizability 46.83663 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
198-199°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P290300 external link
Δ4-Tibolone derivative. A potential impurity of Δ4-Tibolone (T437505).

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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