2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetic acid

• ChemBase ID: 122772
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(=N)n(CC(=O)O)ccs1
• Canonical SMILES: OC(=O)Cn1ccsc1=N
• InChI: InChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)
• InChIKey: UGZFQKKKGOPZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetic acid
• IUPAC Traditional name: (2-imino-1,3-thiazol-3-yl)acetic acid
• Synonyms: 2-(2-iminothiazol-3(2H)-yl)acetic acid; (2-imino-1,3-thiazol-3(2H)-yl)acetic acid

Database IDs

• CAS Number: 23576-80-9
• MDL Number: MFCD00187813
• PubChem SID: 162217125
• PubChem CID: 676412

CALCULATED PROPERTIES

• Acid pKa: 2.5205956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4159964
• LogD (pH = 7.4): -1.6563476
• Log P: -1.4139717
• Molar Refractivity: 48.7828 cm^3
• Polarizability: 14.523005 Å^3
• Polar Surface Area: 64.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%