(E)-N'-hydroxy-3-methoxypropimidamide

• ChemBase ID: 258403
• Molecular Formular: C4H10N2O2
• Molecular Mass: 118.1344
• Monoisotopic Mass: 118.07422757
• SMILES: C(=N\O)(\CCOC)/N
• Canonical SMILES: COCC/C(=N\O)/N
• InChI: InChI=1S/C4H10N2O2/c1-8-3-2-4(5)6-7/h7H,2-3H2,1H3,(H2,5,6)
• InChIKey: ORONPIWHCJVHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-methoxypropimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-methoxypropimidamide
• Synonyms: N'-hydroxy-3-methoxypropanimidamide; (1E)-N'-hydroxy-3-methoxypropanimidamide

Database IDs

• CAS Number: 77072-12-9
• MDL Number: MFCD07776345; MFCD05663172
• PubChem SID: 164314313
• PubChem CID: 6087716

CALCULATED PROPERTIES

• Acid pKa: 11.600876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1481333
• LogD (pH = 7.4): -0.90499985
• Log P: -0.9007507
• Molar Refractivity: 29.5625 cm^3
• Polarizability: 11.410884 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.485

Product Information

• Purity: 95%