(1,2,3-13C3)prop-2-ynamide

• ChemBase ID: 176942
• Molecular Formular: C3H3NO
• Molecular Mass: 72.03998451
• Monoisotopic Mass: 72.03152824
• SMILES: [13C](#[13CH])[13C](=O)N
• Canonical SMILES: N[13C](=O)[13C]#[13CH]
• InChI: InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)/i1+1,2+1,3+1
• InChIKey: HCJTYESURSHXNB-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-ynamide
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-ynamide
• Synonyms: Propynoic Acid Amide-13C3; 2-Propynamide-13C3; NSC 520954-13C3; Propiolamide-13C3

Database IDs

• CAS Number: 1185113-56-7
• PubChem SID: 164232852
• PubChem CID: 45040279

CALCULATED PROPERTIES

• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.064922
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6249729
• LogD (pH = 7.4): -0.6249728
• Log P: -0.6249729
• Molar Refractivity: 17.6062 cm^3
• Polarizability: 6.404274 Å^3

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; Ethanol; Methanol
• Apperance: Waxy Yellow Solid