N-hydroxy-N'-(pyridin-3-yl)octanediamide

• ChemBase ID: 72883
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1cncc(c1)NC(=O)CCCCCCC(=O)NO
• Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1cccnc1
• InChI: InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
• InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-N'-(pyridin-3-yl)octanediamide
• IUPAC Traditional name: N-hydroxy-N'-(pyridin-3-yl)octanediamide
• Synonyms: NSC 696085; NSC-696085; Pyroxamide

Database IDs

• CAS Number: 382180-17-8
• PubChem SID: 162037804
• PubChem CID: 4996

CALCULATED PROPERTIES

• Acid pKa: 8.907484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7575042
• LogD (pH = 7.4): 0.772691
• Log P: 0.78629684
• Molar Refractivity: 71.6482 cm^3
• Polarizability: 27.225363 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: HDAC

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2190

Related research area: Cancer

REFERENCES

• Butler LM et al. Clin Cancer Res. 2001 Apr;7(4):962-70