3-(2-amino-1,3-thiazol-5-yl)propanoic acid

• ChemBase ID: 272347
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(ncc(s1)CCC(=O)O)N
• Canonical SMILES: Nc1ncc(s1)CCC(=O)O
• InChI: InChI=1S/C6H8N2O2S/c7-6-8-3-4(11-6)1-2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)
• InChIKey: KWNMATRLTBXYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-5-yl)propanoic acid
• Synonyms: 3-(2-amino-1,3-thiazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD18380658
• PubChem SID: 164328257
• PubChem CID: 50989695

CALCULATED PROPERTIES

• Acid pKa: 3.1974704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59637684
• LogD (pH = 7.4): -1.9124745
• Log P: -0.50154346
• Molar Refractivity: 41.2868 cm^3
• Polarizability: 15.413704 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%