(13C)methanimidamide; acetic acid

• ChemBase ID: 169354
• Molecular Formular: C3H8N2O2
• Molecular Mass: 105.10047484
• Monoisotopic Mass: 105.06193234
• SMILES: [13CH](=N)N.CC(=O)O
• Canonical SMILES: CC(=O)O.N[13CH]=N
• InChI: InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)/i;1+1
• InChIKey: XPOLVIIHTDKJRY-IEOVAKBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methanimidamide; acetic acid
• IUPAC Traditional name: (^1^3C)methanimidamide; acetic acid
• Synonyms: Methanimidamide-13C Acetate; Formamidine-13C Acetate

Database IDs

• CAS Number: 1215714-80-9
• PubChem SID: 162263486
• PubChem CID: 46781646

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true