2-(2-amino-4-methyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 308911
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: n1c(sc(c1C)CC(=O)O)N
• Canonical SMILES: Cc1nc(sc1CC(=O)O)N
• InChI: InChI=1S/C6H8N2O2S/c1-3-4(2-5(9)10)11-6(7)8-3/h2H2,1H3,(H2,7,8)(H,9,10)
• InChIKey: LLGKNBNMTYLSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (2-amino-4-methyl-1,3-thiazol-5-yl)acetic acid
• Synonyms: (2-amino-4-methyl-1,3-thiazol-5-yl)acetic acid

Database IDs

• CAS Number: 62556-93-8
• MDL Number: MFCD06124134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0231451
• LogD (pH = 7.4): -2.4464173
• Log P: -0.88512456
• Molar Refractivity: 41.1233 cm^3
• Polarizability: 15.336942 Å^3
• Polar Surface Area: 76.21 Å^2