3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 267099
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c12c(snc2C)ncc(c1)C(=O)O
• Canonical SMILES: Cc1nsc2c1cc(cn2)C(=O)O
• InChI: InChI=1S/C8H6N2O2S/c1-4-6-2-5(8(11)12)3-9-7(6)13-10-4/h2-3H,1H3,(H,11,12)
• InChIKey: OUNNJHFIXIZXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD10580838
• PubChem SID: 164323009
• PubChem CID: 25593966

CALCULATED PROPERTIES

• Acid pKa: 3.7028167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8329344
• LogD (pH = 7.4): -2.332879
• Log P: 0.8323397
• Molar Refractivity: 47.8767 cm^3
• Polarizability: 18.238224 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%