1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol

• ChemBase ID: 80366
• Molecular Formular: C8H8Cl3NO
• Molecular Mass: 240.51422
• Monoisotopic Mass: 238.96714692
• SMILES: n1ccc(cc1)CC(C(Cl)(Cl)Cl)O
• Canonical SMILES: OC(C(Cl)(Cl)Cl)Cc1ccncc1
• InChI: InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
• InChIKey: NGTDJJKTGRNNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol
• IUPAC Traditional name: 1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol
• Synonyms: 1,1,1-trichloro-3-(4-pyridyl)propan-2-ol; α-(Trichloromethyl)-4-pyridineethanol; 1-(4-Pyridyl)-2-hydroxy-3,3,3-trichloropropane; PETCM

Database IDs

• MDL Number: MFCD00177920
• PubChem SID: 162067486
• PubChem CID: 224859

CALCULATED PROPERTIES

• Acid pKa: 12.286535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6983371
• LogD (pH = 7.4): 1.9080769
• Log P: 1.9118079
• Molar Refractivity: 55.0967 cm^3
• Polarizability: 21.152832 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C8H8NOCl3

DETAILS

Sigma Aldrich - P0871

Biochem/physiol Actions
Apoptosis inducer; caspase 3 activator. Antagonizes prothymocin-α (ProT-α, oncoprotein) inhibition of apoptosome formation.