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

• ChemBase ID: 236774
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(scc1CCCC(=O)O)N
• Canonical SMILES: Nc1nc(cs1)CCCC(=O)O
• InChI: InChI=1S/C7H10N2O2S/c8-7-9-5(4-12-7)2-1-3-6(10)11/h4H,1-3H2,(H2,8,9)(H,10,11)
• InChIKey: SGSNLIDODGFYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20547539
• PubChem SID: 164292684
• PubChem CID: 21699743

CALCULATED PROPERTIES

• Acid pKa: 3.425522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49013206
• LogD (pH = 7.4): -1.9066093
• Log P: -0.35911602
• Molar Refractivity: 45.5259 cm^3
• Polarizability: 17.22724 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%