2-amino-4-(piperidine-1-sulfonyl)phenol

• ChemBase ID: 229524
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)N1CCCCC1
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H16N2O3S/c12-10-8-9(4-5-11(10)14)17(15,16)13-6-2-1-3-7-13/h4-5,8,14H,1-3,6-7,12H2
• InChIKey: AANCEUVFKUNKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(piperidine-1-sulfonyl)phenol
• IUPAC Traditional name: 2-amino-4-(piperidine-1-sulfonyl)phenol
• Synonyms: 2-Amino-4-(piperidine-1-sulfonyl)-phenol

Database IDs

• CAS Number: 24962-73-0
• MDL Number: MFCD02704360
• PubChem SID: 164285434
• PubChem CID: 3792021

CALCULATED PROPERTIES

• Acid pKa: 9.082694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74390215
• LogD (pH = 7.4): 0.73562056
• Log P: 0.74450356
• Molar Refractivity: 66.8326 cm^3
• Polarizability: 25.867126 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%