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

• ChemBase ID: 24855
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: n1c(scc1CCC(=O)O)N
• Canonical SMILES: Nc1nc(cs1)CCC(=O)O
• InChI: InChI=1S/C6H8N2O2S/c7-6-8-4(3-11-6)1-2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)
• InChIKey: VJYCHPGHOKIDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-(2-Amino-1,3-thiazol-4-yl)propanoic acid; 3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 100114-41-8
• MDL Number: MFCD13186030; MFCD07643246
• PubChem SID: 160988162
• PubChem CID: 227176

CALCULATED PROPERTIES

• Acid pKa: 3.210383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.060453
• LogD (pH = 7.4): -2.430133
• Log P: -0.89589685
• Molar Refractivity: 40.9249 cm^3
• Polarizability: 15.412821 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.019

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl