1-(3-chloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one

• ChemBase ID: 154177
• Molecular Formular: C13H17ClO4
• Molecular Mass: 272.72468
• Monoisotopic Mass: 272.0815367
• SMILES: CCCCCC(=O)c1c(cc(c(c1O)Cl)OC)O
• Canonical SMILES: CCCCCC(=O)c1c(O)cc(c(c1O)Cl)OC
• InChI: InChI=1S/C13H17ClO4/c1-3-4-5-6-8(15)11-9(16)7-10(18-2)12(14)13(11)17/h7,16-17H,3-6H2,1-2H3
• InChIKey: JWBMZIJMSBFBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
• IUPAC Traditional name: 1-(3-chloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
• Synonyms: 1-(3-Chloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone; Differentiation-inducing factor 3; DIF-3

Database IDs

• CAS Number: 113411-17-9
• MDL Number: MFCD05865230
• PubChem SID: 24724455; 162248316
• PubChem CID: 3081033

CALCULATED PROPERTIES

• Acid pKa: 8.749619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.704136
• LogD (pH = 7.4): 4.6855426
• Log P: 4.704378
• Molar Refractivity: 70.1205 cm^3
• Polarizability: 27.117788 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble46 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C13H17ClO4

DETAILS

Sigma Aldrich - D0567

Biochem/physiol Actions
DIF-3 Inhibits cell cycle by inducing G0/G1 arrest.