2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

• ChemBase ID: 1321
• Molecular Formular: C8H15Cl3O3
• Molecular Mass: 265.5619
• Monoisotopic Mass: 264.00867738
• SMILES: ClC(Cl)(Cl)C(OC(CC(O)(C)C)C)O
• Canonical SMILES: CC(CC(O)(C)C)OC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3
• InChIKey: QVFWZNCVPCJQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol
• IUPAC Traditional name: chloralodol
• Synonyms: Chlorhexadol

Database IDs

• CAS Number: 3563-58-4
• PubChem SID: 46508125; 160964781
• PubChem CID: 19094

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8190365
• LogD (pH = 7.4): 1.81673
• Log P: 1.8190659
• Molar Refractivity: 58.6304 cm^3
• Polarizability: 23.159376 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.34
• LOG S: -2.33
• Solubility (Water): 1.24e+00 g/l

DETAILS

DrugBank - DB01534

Drug information: illicit; experimental