5-(pyridin-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 88493
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: s1c(ccc1C(=O)O)c1ccccn1
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)9-5-4-8(14-9)7-3-1-2-6-11-7/h1-6H,(H,12,13)
• InChIKey: HQULGJDHOPDURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(2-pyridyl)thiophene-2-carboxylic acid; 5-(Pyridin-2-yl)thiophene-2-carboxylic acid; 5-pyridin-2-ylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 119082-97-2
• MDL Number: MFCD00052899
• PubChem SID: 162075439
• PubChem CID: 736482

CALCULATED PROPERTIES

• Acid pKa: 3.547997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20223963
• LogD (pH = 7.4): -1.0631645
• Log P: 1.8378218
• Molar Refractivity: 52.5955 cm^3
• Polarizability: 21.392292 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.817
• Hydrophobicity(logP): 2.501

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%