Basic information
- CAS
92589-98-5- Standard SMILES
Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1- InChIKey
USDUGJXCPKBJTN-UHFFFAOYSA-N- Molecular formula
- C19H24ClN5O3S
- Average molar mass
- 437.9 g/mol
- Monoisotopic mass
- 437.1288385
Overview
See also: Ipsapirone (has active moiety).
Names & identifiers
- Preferred name
- Ipsapirone Hydrochloride
- IUPAC
- 1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride
- English name
- ipsapirone
- Molecular formula
- C19H24ClN5O3S
- Molecular weight
- 437.94
Names & synonyms
Ipsapirone hydrochlorideIpsapirone HCl92589-98-5BAY q 7821Ipsapirone hydrochloride [USAN]UNII-08R5U8PYVO08R5U8PYVOBay-q-78211,2-Benzisothiazol-3(2H)-one, 2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, 1,1-dioxide, monohydrochloride2-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,2-benzisothiazolin-3-one 1,1-dioxide, monohydrochlorideIpsapirone hydrochloride (USAN)DTXSID00239055
Show more names
IPSAPIRONE HYDROCHLORIDE [MI]IPSAPIRONE HYDROCHLORIDE [MART.]IPSAPIRONE HYDROCHLORIDE (MART.)2-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-1,2-benzisothiazolin-3-one 1,1-dioxide, monohydrochlorideRefChem:148674DTXCID201615461,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride1,2-Benzisothiazol-3(2H)-one, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, 1,1-dioxide, hydrochloride (1:1)
Database identifiers
- CAS
92589-98-5- PubChem CID
- 71187
- DTXSID
Properties
Computed structural properties
- Topological polar surface area
- 95.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 638
Physicochemical properties
- Melting point
- 221 · 221-222°
- solubility
- 10 mg/mlDMSO: · DMF: 10 mg/mlDMSO: 20 mg/mlDMSO: PBS (pH 7.2) (1:40): 0.025 mg/mlEthanol: Slightly soluble
- FDA UNII
- 8 R5U8PYVO · 08R5U8PYVO
Chemistry & industry
Applications
UsesAnti-anxiety agent .
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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