2-amino-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

• ChemBase ID: 117439
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c12nc(sc2CCC1C(=O)O)N
• Canonical SMILES: Nc1nc2c(s1)CCC2C(=O)O
• InChI: InChI=1S/C7H8N2O2S/c8-7-9-5-3(6(10)11)1-2-4(5)12-7/h3H,1-2H2,(H2,8,9)(H,10,11)
• InChIKey: KFYXOFMSRBYDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
• Synonyms: 2-Amino-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11909837
• PubChem SID: 162102142
• PubChem CID: 45496559

CALCULATED PROPERTIES

• Acid pKa: 2.980519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34455684
• LogD (pH = 7.4): -1.8644414
• Log P: 0.06409184
• Molar Refractivity: 44.1273 cm^3
• Polarizability: 16.526329 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.465

Product Information

• Purity: 95+%