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113411-17-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:154177 http://www.chembase.cn/molecule-154177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
113411-17-9
MDL Number
MFCD05865230
PubChem SID
24724455
162248316
PubChem CID
3081033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D0567 external link Add to cart Please log in.
Data Source Data ID
PubChem 3081033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.749619  H Acceptors
H Donor LogD (pH = 5.5) 4.704136 
LogD (pH = 7.4) 4.6855426  Log P 4.704378 
Molar Refractivity 70.1205 cm3 Polarizability 27.117788 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble46 mg/mL expand Show data source
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H17ClO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D0567 external link
Biochem/physiol Actions
DIF-3 Inhibits cell cycle by inducing G0/G1 arrest.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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