N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide

• ChemBase ID: 6135
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(nc(ccc1)CCCN(O)C=O)C
• Canonical SMILES: O=CN(CCCc1cccc(n1)C)O
• InChI: InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
• InChIKey: FJYUGRZKJXCRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide
• IUPAC Traditional name: N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide
• Synonyms: HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE

Database IDs

• PubChem SID: 99444996; 160969560
• PubChem CID: 5289331

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.508343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18551692
• LogD (pH = 7.4): 0.35113338
• Log P: 0.38682398
• Molar Refractivity: 52.6161 cm^3
• Polarizability: 20.399137 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.91
• LOG S: -1.76
• Solubility (Water): 3.35e+00 g/l

DETAILS

DrugBank - DB08525

Drug information: experimental