2-(azepan-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 56239
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: n1c(N2CCCCCC2)sc(c1C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)N1CCCCCC1
• InChI: InChI=1S/C11H16N2O2S/c1-8-9(10(14)15)16-11(12-8)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,14,15)
• InChIKey: YCRUVXKIIACRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(azepan-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Azepan-1-yl-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(azepan-1-yl)-4-methylthiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11695623
• PubChem SID: 162061002
• PubChem CID: 28690648

CALCULATED PROPERTIES

• Acid pKa: 3.8898044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0230882
• LogD (pH = 7.4): -0.57922703
• Log P: 2.6406598
• Molar Refractivity: 63.5431 cm^3
• Polarizability: 23.732021 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false