1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 262224
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: N1(C(=O)c2sc(cc2)Cl)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H10ClNO3S/c11-8-4-3-7(16-8)9(13)12-5-1-2-6(12)10(14)15/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: TVIXLMZTSWAKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(5-chlorothiophen-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11646896
• PubChem SID: 164318134
• PubChem CID: 22557517

CALCULATED PROPERTIES

• Acid pKa: 3.4878125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04650792
• LogD (pH = 7.4): -1.3290924
• Log P: 2.0498974
• Molar Refractivity: 59.1553 cm^3
• Polarizability: 22.960867 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%