1-(1,1-dioxo-1λ6,2-benzothiazol-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 249801
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: S1(=O)(=O)N=C(N2C(C(=O)O)CCC2)c2c1cccc2
• Canonical SMILES: OC(=O)C1CCCN1C1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O4S/c15-12(16)9-5-3-7-14(9)11-8-4-1-2-6-10(8)19(17,18)13-11/h1-2,4,6,9H,3,5,7H2,(H,15,16)
• InChIKey: DFMRRKMOBGGDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(1,1-dioxido-1,2-benzisothiazol-3-yl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07366318
• PubChem SID: 164305711
• PubChem CID: 4962695

CALCULATED PROPERTIES

• Acid pKa: 3.0844982
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7175612
• LogD (pH = 7.4): -2.7668424
• Log P: 0.3829816
• Molar Refractivity: 67.8137 cm^3
• Polarizability: 26.525774 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 207°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%