acetic acid; pyrrolidine-1-carboximidamide

• ChemBase ID: 54326
• Molecular Formular: C7H15N3O2
• Molecular Mass: 173.2129
• Monoisotopic Mass: 173.11642674
• SMILES: CC(=O)O.C1CCCN1C(=N)N
• Canonical SMILES: NC(=N)N1CCCC1.CC(=O)O
• InChI: InChI=1S/C5H11N3.C2H4O2/c6-5(7)8-3-1-2-4-8;1-2(3)4/h1-4H2,(H3,6,7);1H3,(H,3,4)
• InChIKey: GWMGRNLCRCULRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; pyrrolidine-1-carboximidamide
• IUPAC Traditional name: acetic acid; pyrrolidine-1-carboximidamide
• Synonyms: 1-Pyrrolidin-1-yl-ethylidineamine acetate; Pyrrolidine-1-carboximidamide acetate; Pyrrolidine-1-carboxamidinium acetate

Database IDs

• MDL Number: MFCD09702434
• PubChem SID: 162059089
• PubChem CID: 44119388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.70691
• LogD (pH = 7.4): -2.7064862
• Log P: -0.29145607
• Molar Refractivity: 43.4691 cm^3
• Polarizability: 12.215329 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%