2-(cyclopentylamino)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 60269
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(sc1)NC1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)NC1CCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-8(13)7-5-14-9(11-7)10-6-3-1-2-4-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
• InChIKey: SHPOJMUZHLUQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylamino)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(cyclopentylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Cyclopentylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16630630
• PubChem SID: 162026010
• PubChem CID: 52983500

CALCULATED PROPERTIES

• Acid pKa: 3.9340699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6037905
• LogD (pH = 7.4): -1.0141377
• Log P: 2.1872017
• Molar Refractivity: 54.2309 cm^3
• Polarizability: 20.15824 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false