Basic information
- CAS
14053-35-1- Standard SMILES
NC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1- InChIKey
PURWGRLHMWOIRC-UHFFFAOYSA-N- Molecular formula
- C20H23ClN4OS
- Average molar mass
- 402.9 g/mol
- Monoisotopic mass
- 402.1281102
Names & identifiers
- Preferred name
- 1-Piperazinecarboxamide, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-
- IUPAC
- 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxamide
- English name
- 4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperazine-1-carboxamide
- Molecular weight
- 0
Names & synonyms
9153 RP14053-35-11-Piperazinecarboxamide, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-RefChem:2334534-[3-(2-chloro-10h-phenothiazin-10-yl)propyl]piperazine-1-carboxamide4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxamideSCHEMBL14437190DTXSID809308714-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperazine-1-carboximidic acid
Database identifiers
- CAS
14053-35-1- PubChem CID
- 84172
- DTXSID
DTXSID80930871- Nikkaji
- J50.570F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- pka
- 8.6 · pKa 8.60(H2O,t undefined,c<0.002) (Uncertain)
- Toxicity
- 50 oral · LD50 oral in mouse: 670mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 oral in mouse: 670mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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