4-(2-hydroxyethyl)piperazine-1-carboximidamide; sulfuric acid

• ChemBase ID: 239617
• Molecular Formular: C7H18N4O5S
• Molecular Mass: 270.30662
• Monoisotopic Mass: 270.0997907
• SMILES: S(=O)(=O)(O)O.C(=N)(N1CCN(CC1)CCO)N
• Canonical SMILES: OS(=O)(=O)O.OCCN1CCN(CC1)C(=N)N
• InChI: InChI=1S/C7H16N4O.H2O4S/c8-7(9)11-3-1-10(2-4-11)5-6-12;1-5(2,3)4/h12H,1-6H2,(H3,8,9);(H2,1,2,3,4)
• InChIKey: TVGBXCTZGSRQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)piperazine-1-carboximidamide; sulfuric acid
• IUPAC Traditional name: 4-(2-hydroxyethyl)piperazine-1-carboximidamide; sulfuric acid
• Synonyms: 4-(2-hydroxyethyl)piperazine-1-carboximidamide; sulfuric acid

Database IDs

• MDL Number: MFCD01748422
• PubChem SID: 164295527
• PubChem CID: 15564584

CALCULATED PROPERTIES

• Acid pKa: 15.593312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9792056
• LogD (pH = 7.4): -4.003728
• Log P: -1.540236
• Molar Refractivity: 58.2705 cm^3
• Polarizability: 18.063133 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.132

Product Information

• Purity: 95%