1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine; but-2-enedioic acid

• ChemBase ID: 157722
• Molecular Formular: C23H23NO4S
• Molecular Mass: 409.49802
• Monoisotopic Mass: 409.13477922
• SMILES: CN1CCC(=C2c3ccccc3Sc3c2cccc3)CC1.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CN1CCC(=C2c3ccccc3Sc3c2cccc3)CC1.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C19H19NS.C4H4O4/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: IPANUAHQWFDVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine; but-2-enedioic acid
• IUPAC Traditional name: butenedioic acid; pimethixene
• Synonyms: 1-Methyl-4-(thioxanthen-9-ylidene)piperidine; Pimethixene maleate salt; 1-甲基-4-(噻吨-9-亚基)哌啶; 匹美噻吨 马来酸盐

Database IDs

• CAS Number: 13187-06-9
• EC Number: 236-141-1
• MDL Number: MFCD00079242
• PubChem SID: 162251859
• PubChem CID: 71312607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8088626
• LogD (pH = 7.4): 3.5673015
• Log P: 4.23175
• Molar Refractivity: 102.4035 cm^3
• Polarizability: 35.83401 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XO0782000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C19H19NS · C4H4O4