acetic acid; piperidine-1-carboximidamide

• ChemBase ID: 54317
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: C1CCCN(C1)C(=N)N.CC(=O)O
• Canonical SMILES: NC(=N)N1CCCCC1.CC(=O)O
• InChI: InChI=1S/C6H13N3.C2H4O2/c7-6(8)9-4-2-1-3-5-9;1-2(3)4/h1-5H2,(H3,7,8);1H3,(H,3,4)
• InChIKey: WIHXDIUIQYHKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; piperidine-1-carboximidamide
• IUPAC Traditional name: acetic acid; piperidine-1-carboximidamide
• Synonyms: Piperidine-1-carboxamidinium acetate

Database IDs

• CAS Number: 92658-58-7
• MDL Number: MFCD09864982
• PubChem SID: 162059080
• PubChem CID: 51064061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2623415
• LogD (pH = 7.4): -2.2619586
• Log P: 0.15311258
• Molar Refractivity: 48.0701 cm^3
• Polarizability: 14.052864 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%