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1219807-87-0 molecular structure
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N-hydroxy-N'-(4-iodophenyl)octanediamide

ChemBase ID: 171699
Molecular Formular: C14H19IN2O3
Molecular Mass: 390.21673
Monoisotopic Mass: 390.04404048
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I
Canonical SMILES:
ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)I
InChI:
InChI=1S/C14H19IN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)
InChIKey:
BYVHZKAHBXINPL-UHFFFAOYSA-N

Cite this record

CBID:171699 http://www.chembase.cn/molecule-171699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-hydroxy-N'-(4-iodophenyl)octanediamide
IUPAC Traditional name
N-hydroxy-N'-(4-iodophenyl)octanediamide
Synonyms
N1-Hydroxy-N8-(4-iodophenyl)octanediamide
4-Iodo-SAHA
4-Iodo Suberoylanilide Hydroxamic Acid
CAS Number
1219807-87-0
PubChem SID
164227609
PubChem CID
46205754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I719800 external link Add to cart
PubChem 46205754 external link
Data Source Data ID Price
TRC
I719800 external link Add to cart Please log in.
Data Source Data ID
PubChem 46205754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.907536  H Acceptors
H Donor LogD (pH = 5.5) 2.9327447 
LogD (pH = 7.4) 2.9196851  Log P 2.9329138 
Molar Refractivity 87.1676 cm3 Polarizability 33.290417 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I719800 external link
A SAHA derivative with antiproliferative activity in several human cancer cell lines. Antitumor agent.

REFERENCES

REFERENCES

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  • • Sambucetti, L., et al.: J. Biol. Chem., 274, 34940 (1999)
  • • Dokmanovic, M., et al.: Mol. Cancer Res., 5, 981 (1999)
  • • Ropero, S., et al.: Mol. Oncol., 1, 19 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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