2-{2-[(cyclopropylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 262000
• Molecular Formular: C9H11N3O3S
• Molecular Mass: 241.26694
• Monoisotopic Mass: 241.05211223
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)NC1CC1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)NC1CC1
• InChI: InChI=1S/C9H11N3O3S/c13-7(14)3-6-4-16-9(11-6)12-8(15)10-5-1-2-5/h4-5H,1-3H2,(H,13,14)(H2,10,11,12,15)
• InChIKey: DKEJIYIALNBEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913047
• PubChem SID: 164317910
• PubChem CID: 45791952

CALCULATED PROPERTIES

• Acid pKa: 3.6029325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9593293
• LogD (pH = 7.4): -2.4089978
• Log P: 0.9332926
• Molar Refractivity: 57.3229 cm^3
• Polarizability: 21.49052 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%