4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid

• ChemBase ID: 250242
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1c(scc1c1ccccc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c16-12(17)7-4-8-14-13-15-11(9-18-13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17)
• InChIKey: IMNKPPYHTUWMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
• Synonyms: 4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD05233629
• PubChem SID: 164306152
• PubChem CID: 7130840

CALCULATED PROPERTIES

• Acid pKa: 4.787512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0120366
• LogD (pH = 7.4): 0.23977552
• Log P: 2.7056856
• Molar Refractivity: 71.2367 cm^3
• Polarizability: 28.054386 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%