4-acetamidophenyl 4-carbamimidamidobenzoate hydrochloride

• ChemBase ID: 132889
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: CC(=O)Nc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N.Cl
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)NC(=O)C.Cl
• InChI: InChI=1S/C16H16N4O3.ClH/c1-10(21)19-12-6-8-14(9-7-12)23-15(22)11-2-4-13(5-3-11)20-16(17)18;/h2-9H,1H3,(H,19,21)(H4,17,18,20);1H
• InChIKey: CBYYAOPEHXAUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidophenyl 4-carbamimidamidobenzoate hydrochloride
• IUPAC Traditional name: 4-acetamidophenyl 4-carbamimidamidobenzoate hydrochloride
• Synonyms: 4′-Acetamidophenyl 4-guanidinobenzoate hydrochloride

Database IDs

• CAS Number: 79119-49-6
• MDL Number: MFCD00078843
• PubChem SID: 162227166; 24890560
• PubChem CID: 5744718

CALCULATED PROPERTIES

• Acid pKa: 14.658553
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.35912177
• LogD (pH = 7.4): 1.0599548
• Log P: 1.8463846
• Molar Refractivity: 98.8577 cm^3
• Polarizability: 32.21459 Å^3
• Polar Surface Area: 117.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DG2800520
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C