1-[3-amino-4-(ethanesulfonyl)phenyl]pyrrolidin-3-ol

• ChemBase ID: 49043
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(c1c(cc(N2CC(CC2)O)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCC(C1)O
• InChI: InChI=1S/C12H18N2O3S/c1-2-18(16,17)12-4-3-9(7-11(12)13)14-6-5-10(15)8-14/h3-4,7,10,15H,2,5-6,8,13H2,1H3
• InChIKey: ODTNFKGHVBONJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-4-(ethanesulfonyl)phenyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[3-amino-4-(ethanesulfonyl)phenyl]pyrrolidin-3-ol
• Synonyms: 1-[3-Amino-4-(ethylsulfonyl)phenyl]-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13562266
• PubChem SID: 162053806
• PubChem CID: 53408249

CALCULATED PROPERTIES

• Acid pKa: 14.8326235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14028153
• LogD (pH = 7.4): -0.14023137
• Log P: -0.14023072
• Molar Refractivity: 72.7151 cm^3
• Polarizability: 27.71832 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false