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

• ChemBase ID: 273086
• Molecular Formular: C10H10N2O5S
• Molecular Mass: 270.2618
• Monoisotopic Mass: 270.03104243
• SMILES: N1(C(=O)c2sc([N+](=O)[O-])cc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5S/c13-9(7-3-4-8(18-7)12(16)17)11-5-1-2-6(11)10(14)15/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: RRVREONUNCADCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11548460
• PubChem SID: 164328996
• PubChem CID: 43239465

CALCULATED PROPERTIES

• Acid pKa: 2.81841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2390131
• LogD (pH = 7.4): -2.1067379
• Log P: 1.3858368
• Molar Refractivity: 61.6752 cm^3
• Polarizability: 23.042994 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%