2-[(4-methyl-1,3-thiazol-2-yl)amino]acetic acid

• ChemBase ID: 236633
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nc(cs1)C)NCC(=O)O
• Canonical SMILES: Cc1csc(n1)NCC(=O)O
• InChI: InChI=1S/C6H8N2O2S/c1-4-3-11-6(8-4)7-2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: SUGCYSKUDKOKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09949776
• PubChem SID: 164292543
• PubChem CID: 24710032

CALCULATED PROPERTIES

• Acid pKa: 3.1569781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9033281
• LogD (pH = 7.4): -2.5698292
• Log P: -0.305974
• Molar Refractivity: 41.6096 cm^3
• Polarizability: 15.337529 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%