1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 12732
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: c1cc(sc1)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cccs1
• InChI: InChI=1S/C10H11NO3S/c12-9(8-4-2-6-15-8)11-5-1-3-7(11)10(13)14/h2,4,6-7H,1,3,5H2,(H,13,14)
• InChIKey: IILFMWQTZZFXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(Thiophene-2-carbonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 117918-58-8
• MDL Number: MFCD00204055
• PubChem SID: 160976039
• PubChem CID: 2740713

CALCULATED PROPERTIES

• Acid pKa: 3.8228095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4003123
• LogD (pH = 7.4): -1.9719025
• Log P: 1.2798567
• Molar Refractivity: 55.1906 cm^3
• Polarizability: 20.944952 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.94

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%