[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid

• ChemBase ID: 2845
• Molecular Formular: C6H10NO4PS
• Molecular Mass: 223.186661
• Monoisotopic Mass: 223.00681544
• SMILES: Cc1c(CCOP(=O)(O)O)scn1
• Canonical SMILES: Cc1ncsc1CCOP(=O)(O)O
• InChI: InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
• InChIKey: OCYMERZCMYJQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid
• IUPAC Traditional name: C6H10NO4PS
• Synonyms: 4-Methyl-5-Hydroxyethylthiazole Phosphate

Database IDs

• PubChem SID: 46508962; 160966292
• PubChem CID: 1137

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6125249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0930886
• LogD (pH = 7.4): -2.8573534
• Log P: -0.5138436
• Molar Refractivity: 48.1962 cm^3
• Polarizability: 18.70884 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.09
• LOG S: -1.91
• Solubility (Water): 2.73e+00 g/l

DETAILS

DrugBank - DB03145

Drug information: experimental