4-[(carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride

• ChemBase ID: 255019
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: C(=N)(SCc1ccc(C(=O)O)cc1)N.Cl
• Canonical SMILES: NC(=N)SCc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H
• InChIKey: HPNJQYNCSUCORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride
• Synonyms: 4-[(carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD00832588
• PubChem SID: 164310929
• PubChem CID: 2732069

CALCULATED PROPERTIES

• Acid pKa: 4.06613
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.033813786
• LogD (pH = 7.4): 0.046338473
• Log P: 0.046274334
• Molar Refractivity: 66.8973 cm^3
• Polarizability: 21.300852 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%