5-(azepan-1-ylmethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283516
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(sc(cc1)CN1CCCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CCCCCC1
• InChI: InChI=1S/C12H17NO2S/c14-12(15)11-6-5-10(16-11)9-13-7-3-1-2-4-8-13/h5-6H,1-4,7-9H2,(H,14,15)
• InChIKey: FLDMGMFCFPJMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-ylmethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(azepan-1-ylmethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(azepan-1-ylmethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803426
• PubChem SID: 180669047
• PubChem CID: 20099139

CALCULATED PROPERTIES

• Acid pKa: 2.422857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18149164
• LogD (pH = 7.4): 0.17778914
• Log P: 0.18158703
• Molar Refractivity: 65.2739 cm^3
• Polarizability: 25.029856 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%