2-chloro-9-[3-(dimethylamino)propyl]-9H-thioxanthen-9-ol

• ChemBase ID: 139936
• Molecular Formular: C18H20ClNOS
• Molecular Mass: 333.8755
• Monoisotopic Mass: 333.09541295
• SMILES: CN(C)CCCC1(c2ccccc2Sc2c1cc(cc2)Cl)O
• Canonical SMILES: CN(CCCC1(O)c2ccccc2Sc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C18H20ClNOS/c1-20(2)11-5-10-18(21)14-6-3-4-7-16(14)22-17-9-8-13(19)12-15(17)18/h3-4,6-9,12,21H,5,10-11H2,1-2H3
• InChIKey: YJINNJOMTOJZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-[3-(dimethylamino)propyl]-9H-thioxanthen-9-ol
• IUPAC Traditional name: 2-chloro-9-[3-(dimethylamino)propyl]thioxanthen-9-ol
• Synonyms: 2-Chloro-9-(3-(dimethylamino)propyl)-thioxanthen-9-ol; 2-氯-9-(3-(二甲氨基)丙基)-硫代呫吨-9-醇

Database IDs

• CAS Number: 4295-65-2
• EC Number: 224-302-9
• MDL Number: MFCD03094044
• PubChem SID: 162234182; 24874731
• PubChem CID: 107255

CALCULATED PROPERTIES

• Acid pKa: 13.057995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8125929
• LogD (pH = 7.4): 2.1184974
• Log P: 4.1907005
• Molar Refractivity: 96.2073 cm^3
• Polarizability: 37.276817 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C18H20ClNOS

DETAILS

Sigma Aldrich - 549894

Packaging
25 g in glass bottle