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

• ChemBase ID: 117515
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)Cc1sccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2Cc1cccs1
• InChI: InChI=1S/C13H10N2O2S/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)7-10-2-1-5-18-10/h1-6,8H,7H2,(H,16,17)
• InChIKey: VQHLDOQOQOBBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11522051
• PubChem SID: 162102726
• PubChem CID: 29541467

CALCULATED PROPERTIES

• Acid pKa: 2.3248293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4940419
• LogD (pH = 7.4): 0.15090664
• Log P: 1.6506546
• Molar Refractivity: 68.6239 cm^3
• Polarizability: 26.977432 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.36

Product Information

• Purity: 95+%