4-({[2-(piperidine-1-sulfonyl)ethyl]amino}methyl)phenol; oxalic acid

• ChemBase ID: 55060
• Molecular Formular: C16H24N2O7S
• Molecular Mass: 388.43596
• Monoisotopic Mass: 388.13042212
• SMILES: c1c(ccc(CNCCS(=O)(=O)N2CCCCC2)c1)O.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.Oc1ccc(cc1)CNCCS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H22N2O3S.C2H2O4/c17-14-6-4-13(5-7-14)12-15-8-11-20(18,19)16-9-2-1-3-10-16;3-1(4)2(5)6/h4-7,15,17H,1-3,8-12H2;(H,3,4)(H,5,6)
• InChIKey: KXCJOJHRTMRMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(piperidine-1-sulfonyl)ethyl]amino}methyl)phenol; oxalic acid
• IUPAC Traditional name: 4-({[2-(piperidine-1-sulfonyl)ethyl]amino}methyl)phenol; oxalic acid
• Synonyms: 4-({[2-(Piperidin-1-ylsulfonyl)ethyl]amino}methyl) phenol oxalate

Database IDs

• MDL Number: MFCD19104834
• PubChem SID: 162059823
• PubChem CID: 56773447

CALCULATED PROPERTIES

• Acid pKa: 9.513704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6135249
• LogD (pH = 7.4): 0.11247699
• Log P: 0.7868603
• Molar Refractivity: 79.444 cm^3
• Polarizability: 31.779156 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false