3-amino-4-(thiomorpholin-4-yl)benzoic acid

• ChemBase ID: 266608
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: c1(N2CCSCC2)c(cc(C(=O)O)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCSCC1)C(=O)O
• InChI: InChI=1S/C11H14N2O2S/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• InChIKey: ZOOQJYLCJLIEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(thiomorpholin-4-yl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(thiomorpholin-4-yl)benzoic acid
• Synonyms: 3-amino-4-(thiomorpholin-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD12816216
• PubChem SID: 164322518
• PubChem CID: 47002754

CALCULATED PROPERTIES

• Acid pKa: 5.39633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9092889
• LogD (pH = 7.4): -0.7292934
• Log P: 1.2711054
• Molar Refractivity: 67.8033 cm^3
• Polarizability: 24.647316 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%