4-(2-sulfanyl-4,5-dihydro-1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 40460
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: C1(=NCCN1c1ccc(C(=O)O)cc1)S
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCN=C1S
• InChI: InChI=1S/C10H10N2O2S/c13-9(14)7-1-3-8(4-2-7)12-6-5-11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
• InChIKey: KGCOQHIOPCCJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-sulfanyl-4,5-dihydro-1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2-sulfanyl-4,5-dihydroimidazol-1-yl)benzoic acid
• Synonyms: 4-(2-sulfanyl-4,5-dihydro-1H-imidazol-1-yl)benzenecarboxylic acid; 4-(2-Sulfanyl-4,5-dihydro-1H-imidazol-1-yl)-benzenecarboxylic acid

Database IDs

• CAS Number: 148720-11-0
• MDL Number: MFCD00664192
• PubChem SID: 162045223
• PubChem CID: 2763502

CALCULATED PROPERTIES

• Acid pKa: 3.6880329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88034153
• LogD (pH = 7.4): -1.0388726
• Log P: 1.0175827
• Molar Refractivity: 60.6651 cm^3
• Polarizability: 22.415586 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 270 °C; 260-270°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%