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

• ChemBase ID: 266905
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: c1(cc(N2CCSCC2)ccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)N1CCSCC1
• InChI: InChI=1S/C11H14N2O2S/c12-10-2-1-8(7-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• InChIKey: BRWQPQXXGYZVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12784375
• PubChem SID: 164322815
• PubChem CID: 47002867

CALCULATED PROPERTIES

• Acid pKa: 3.7824354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.06746
• LogD (pH = 7.4): -0.04500667
• Log P: 1.1004143
• Molar Refractivity: 67.8033 cm^3
• Polarizability: 24.647644 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%