1-(1H-imidazole-4-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 35068
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: S(=O)(=O)(c1nc[nH]c1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1nc[nH]c1
• InChI: InChI=1S/C9H13N3O4S/c13-9(14)7-1-3-12(4-2-7)17(15,16)8-5-10-6-11-8/h5-7H,1-4H2,(H,10,11)(H,13,14)
• InChIKey: GTRGMUITOGQNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-4-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazole-4-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(1H-Imidazol-4-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 899717-99-8
• MDL Number: MFCD12027230
• PubChem SID: 160998375
• PubChem CID: 3453931

CALCULATED PROPERTIES

• Acid pKa: 3.6473975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4949746
• LogD (pH = 7.4): -3.822326
• Log P: -0.85493493
• Molar Refractivity: 59.6595 cm^3
• Polarizability: 23.467419 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%