4-carbamimidoylbenzoic acid hydrochloride

• ChemBase ID: 800837
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: Cl.c1(C(=O)O)ccc(cc1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C8H8N2O2.ClH/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H3,9,10)(H,11,12);1H
• InChIKey: LWZWTSNXTMLZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidoylbenzoic acid hydrochloride
• IUPAC Traditional name: 4-carbamimidoylbenzoic acid hydrochloride
• Synonyms: 4-Carbamimidoyl-benzoic acid hydrochloride

Database IDs

• CAS Number: 42823-72-3

CALCULATED PROPERTIES

• Acid pKa: 2.909675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0945541
• LogD (pH = 7.4): -1.093661
• Log P: -1.0936663
• Molar Refractivity: 54.9867 cm^3
• Polarizability: 16.369045 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%