1-(3-acetylphenyl)guanidine

• ChemBase ID: 117530
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C(=N)(Nc1cc(C(=O)C)ccc1)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H11N3O/c1-6(13)7-3-2-4-8(5-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12)
• InChIKey: IGHJRBBQKRWMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)guanidine
• IUPAC Traditional name: 1-(3-acetylphenyl)guanidine
• Synonyms: N-(3-acetylphenyl)guanidine

Database IDs

• CAS Number: 24723-13-5
• MDL Number: MFCD16653175
• PubChem SID: 162089460
• PubChem CID: 3421720

CALCULATED PROPERTIES

• Acid pKa: 16.0999
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9081639
• LogD (pH = 7.4): -1.7519068
• Log P: 0.5048863
• Molar Refractivity: 62.5946 cm^3
• Polarizability: 18.90281 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.233

Product Information

• Purity: 95+%