5-amino-2-(thiomorpholin-4-yl)benzoic acid

• ChemBase ID: 266596
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: c1(c(N2CCSCC2)ccc(c1)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)N1CCSCC1
• InChI: InChI=1S/C11H14N2O2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• InChIKey: HTDMMZILJVIOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(thiomorpholin-4-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(thiomorpholin-4-yl)benzoic acid
• Synonyms: 5-amino-2-(thiomorpholin-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD12816215
• PubChem SID: 164322506
• PubChem CID: 12784668

CALCULATED PROPERTIES

• Acid pKa: 3.8459973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23962635
• LogD (pH = 7.4): -0.7757813
• Log P: 0.25981814
• Molar Refractivity: 67.8033 cm^3
• Polarizability: 24.647722 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%