(Z)-N',3-dihydroxypropimidamide

• ChemBase ID: 59241
• Molecular Formular: C3H8N2O2
• Molecular Mass: 104.10782
• Monoisotopic Mass: 104.05857751
• SMILES: C(/C(=N/O)/N)CO
• Canonical SMILES: OCC/C(=N/O)/N
• InChI: InChI=1S/C3H8N2O2/c4-3(5-7)1-2-6/h6-7H,1-2H2,(H2,4,5)
• InChIKey: GBWDQWAJGWNKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N',3-dihydroxypropimidamide; N',3-dihydroxypropanimidamide
• IUPAC Traditional name: (Z)-N',3-dihydroxypropimidamide; N',3-dihydroxypropanimidamide
• Synonyms: (1Z)-N',3-Dihydroxypropanimidamide; N',3-dihydroxypropanimidamide

Database IDs

• CAS Number: 53370-50-6
• MDL Number: MFCD09044306; MFCD05662936
• PubChem SID: 162064004
• PubChem CID: 9622258

CALCULATED PROPERTIES

• Acid pKa: 11.498639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7938137
• LogD (pH = 7.4): -1.5481961
• Log P: -1.5438772
• Molar Refractivity: 24.8113 cm^3
• Polarizability: 9.52875 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.108

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%