1-(butane-1-sulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 255242
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C10H19NO4S/c1-2-3-8-16(14,15)11-7-5-4-6-9(11)10(12)13/h9H,2-8H2,1H3,(H,12,13)
• InChIKey: KCQFZEBHMLIOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(butane-1-sulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(butylsulfonyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08442560
• PubChem SID: 164311152
• PubChem CID: 16769376

CALCULATED PROPERTIES

• Acid pKa: 3.68625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8835935
• LogD (pH = 7.4): -2.3824642
• Log P: 0.9284966
• Molar Refractivity: 59.8296 cm^3
• Polarizability: 24.345057 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%