2-(2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 115712
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c1(NC(=O)C2CC2)nc(CC(=O)O)cs1
• Canonical SMILES: O=C(C1CC1)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C9H10N2O3S/c12-7(13)3-6-4-15-9(10-6)11-8(14)5-1-2-5/h4-5H,1-3H2,(H,12,13)(H,10,11,14)
• InChIKey: KJGBIOSXIXCOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: {2-[(Cyclopropylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09050313
• PubChem SID: 162100423
• PubChem CID: 16777847

CALCULATED PROPERTIES

• Acid pKa: 3.807992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33716503
• LogD (pH = 7.4): -1.9015282
• Log P: 1.3573939
• Molar Refractivity: 53.9375 cm^3
• Polarizability: 20.321228 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.207
• Hydrophobicity(logP): 0.023

Product Information

• Purity: 95%; 95+%