3-hydroxypropanimidamide hydrochloride

• ChemBase ID: 264214
• Molecular Formular: C3H9ClN2O
• Molecular Mass: 124.56936
• Monoisotopic Mass: 124.0403406
• SMILES: C(=N)(CCO)N.Cl
• Canonical SMILES: NC(=N)CCO.Cl
• InChI: InChI=1S/C3H8N2O.ClH/c4-3(5)1-2-6;/h6H,1-2H2,(H3,4,5);1H
• InChIKey: LVUCVBRYYIBZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypropanimidamide hydrochloride
• IUPAC Traditional name: 3-hydroxypropanimidamide hydrochloride
• Synonyms: 3-hydroxypropanimidamide hydrochloride

Database IDs

• CAS Number: 53868-56-7
• MDL Number: MFCD08752292
• PubChem SID: 164320124
• PubChem CID: 22004099

CALCULATED PROPERTIES

• Acid pKa: 15.835229
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.956137
• LogD (pH = 7.4): -3.9547794
• Log P: -1.5406954
• Molar Refractivity: 33.4616 cm^3
• Polarizability: 8.7723 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.71

Product Information

• Purity: 95%; 97%