2-(thiophen-2-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 77630
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: n1c(ncc(c1)C(=O)O)c1cccs1
• Canonical SMILES: OC(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)6-4-10-8(11-5-6)7-2-1-3-14-7/h1-5H,(H,12,13)
• InChIKey: SJJLOOUOVNRKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(thiophen-2-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-thien-2-ylpyrimidine-5-carboxylic acid; 2-Thien-2-ylpyrimidine-5-carboxylic acid 97%; 2-(2-thienyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 916766-97-7
• MDL Number: MFCD09817551
• PubChem SID: 162042502
• PubChem CID: 24229728

CALCULATED PROPERTIES

• Acid pKa: 3.8211355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07281673
• LogD (pH = 7.4): -1.6741726
• Log P: 1.6097959
• Molar Refractivity: 62.2795 cm^3
• Polarizability: 19.86523 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291-296°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%