2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 101469
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(sc(cn1)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C8H10N2O2S/c11-7(12)6-5-9-8(13-6)10-3-1-2-4-10/h5H,1-4H2,(H,11,12)
• InChIKey: KPQGRYOIUITVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 941716-91-2
• MDL Number: MFCD09879943
• PubChem SID: 162086780
• PubChem CID: 24229715

CALCULATED PROPERTIES

• Acid pKa: 4.0432043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15014046
• LogD (pH = 7.4): -1.514798
• Log P: 1.6201522
• Molar Refractivity: 49.7496 cm^3
• Polarizability: 18.342522 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%