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

• ChemBase ID: 283503
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(sc(cc1)CN1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C10H13NO2S/c12-10(13)9-4-3-8(14-9)7-11-5-1-2-6-11/h3-4H,1-2,5-7H2,(H,12,13)
• InChIKey: IXJBEWGBFYWXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06803424
• PubChem SID: 180669034
• PubChem CID: 20099137

CALCULATED PROPERTIES

• Acid pKa: 2.422013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70743185
• LogD (pH = 7.4): -0.71599054
• Log P: -0.7074734
• Molar Refractivity: 56.0719 cm^3
• Polarizability: 21.362587 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%