2-(thiophen-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 73652
• Molecular Formular: C12H8N2O2S
• Molecular Mass: 244.26912
• Monoisotopic Mass: 244.03064851
• SMILES: n1c(c2cccs2)[nH]c2ccc(cc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)c1cccs1
• InChI: InChI=1S/C12H8N2O2S/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)
• InChIKey: HNBAEALJFFNPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(thiophen-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Thien-2-yl-1H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 174422-11-8
• MDL Number: MFCD02182736
• PubChem SID: 162038571
• PubChem CID: 4915657

CALCULATED PROPERTIES

• Acid pKa: 4.0278826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0124568
• LogD (pH = 7.4): -0.5428451
• Log P: 2.181516
• Molar Refractivity: 74.2162 cm^3
• Polarizability: 25.903193 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful