4-(2-hydroxyethyl)piperazine-1-carboximidamide

• ChemBase ID: 245286
• Molecular Formular: C7H16N4O
• Molecular Mass: 172.22814
• Monoisotopic Mass: 172.13241115
• SMILES: C(=N)(N1CCN(CC1)CCO)N
• Canonical SMILES: OCCN1CCN(CC1)C(=N)N
• InChI: InChI=1S/C7H16N4O/c8-7(9)11-3-1-10(2-4-11)5-6-12/h12H,1-6H2,(H3,8,9)
• InChIKey: WOTAZBCLPKZQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04116811
• PubChem SID: 164301196
• PubChem CID: 2759306

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%