(E)-N'-hydroxy-4-methylpentimidamide

• ChemBase ID: 258696
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(=N\O)(/N)\CCC(C)C
• Canonical SMILES: CC(CC/C(=N\O)/N)C
• InChI: InChI=1S/C6H14N2O/c1-5(2)3-4-6(7)8-9/h5,9H,3-4H2,1-2H3,(H2,7,8)
• InChIKey: CZLARMYIQLINDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-methylpentimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-methylpentimidamide
• Synonyms: N'-hydroxy-4-methylpentanimidamide

Database IDs

• MDL Number: MFCD09812267
• PubChem SID: 164314606
• PubChem CID: 11446348

CALCULATED PROPERTIES

• Acid pKa: 12.513991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3328892
• LogD (pH = 7.4): 0.8978094
• Log P: 0.9130504
• Molar Refractivity: 36.7872 cm^3
• Polarizability: 14.339798 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%