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

• ChemBase ID: 231145
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N2O3S/c11-9-7-8(3-4-10(9)13)16(14,15)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,11H2
• InChIKey: BUWCJYVBLURXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964564
• PubChem SID: 164287055
• PubChem CID: 4339533

CALCULATED PROPERTIES

• Acid pKa: 9.082691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29937
• LogD (pH = 7.4): 0.29105285
• Log P: 0.2999349
• Molar Refractivity: 62.2316 cm^3
• Polarizability: 24.036827 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%