2-(thiomorpholin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 101321
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1(N2CCSCC2)cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCSCC1
• InChI: InChI=1S/C10H12N2O2S/c13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
• InChIKey: DDAWRDLRTZFVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-thiomorpholinoisonicotinic acid

Database IDs

• CAS Number: 884507-29-3
• MDL Number: MFCD09025860
• PubChem SID: 162087924
• PubChem CID: 18525848

CALCULATED PROPERTIES

• Acid pKa: 0.8923327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22120497
• LogD (pH = 7.4): -0.62000406
• Log P: -0.21267727
• Molar Refractivity: 61.2595 cm^3
• Polarizability: 22.625122 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%