acetic acid; piperazine-1-carboximidamide

• ChemBase ID: 54314
• Molecular Formular: C7H16N4O2
• Molecular Mass: 188.22754
• Monoisotopic Mass: 188.12732577
• SMILES: N1(C(=N)N)CCNCC1.CC(=O)O
• Canonical SMILES: NC(=N)N1CCNCC1.CC(=O)O
• InChI: InChI=1S/C5H12N4.C2H4O2/c6-5(7)9-3-1-8-2-4-9;1-2(3)4/h8H,1-4H2,(H3,6,7);1H3,(H,3,4)
• InChIKey: OLKUFAWUQDSWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; piperazine-1-carboximidamide
• IUPAC Traditional name: acetic acid; piperazine-1-carboximidamide
• Synonyms: Piperazine-1-carboxamidinium acetate

Database IDs

• MDL Number: MFCD10568300
• PubChem SID: 162059077
• PubChem CID: 50998923

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.78714
• LogD (pH = 7.4): -4.104696
• Log P: -1.233182
• Molar Refractivity: 46.6835 cm^3
• Polarizability: 13.744519 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%