4-(dimethylamino)-N'-hydroxybutanimidamide dihydrochloride

• ChemBase ID: 241313
• Molecular Formular: C6H17Cl2N3O
• Molecular Mass: 218.12468
• Monoisotopic Mass: 217.07486754
• SMILES: C(=N\O)(\N)/CCCN(C)C.Cl.Cl
• Canonical SMILES: O/N=C(/CCCN(C)C)\N.Cl.Cl
• InChI: InChI=1S/C6H15N3O.2ClH/c1-9(2)5-3-4-6(7)8-10;;/h10H,3-5H2,1-2H3,(H2,7,8);2*1H
• InChIKey: WZWPNRNSNZUZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N'-hydroxybutanimidamide dihydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-N'-hydroxybutanimidamide dihydrochloride
• Synonyms: 4-(dimethylamino)-N'-hydroxybutanimidamide dihydrochloride

Database IDs

• MDL Number: MFCD22421851
• PubChem SID: 164297223
• PubChem CID: 71756758

CALCULATED PROPERTIES

• Acid pKa: 12.431223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.413325
• LogD (pH = 7.4): -2.4086998
• Log P: -0.54646945
• Molar Refractivity: 41.2931 cm^3
• Polarizability: 15.868711 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.173

Product Information

• Purity: 95%