2-[2-amino-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 250439
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(c(nc(s1)N)c1cc(c(cc1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(c(c1)C)C)N
• InChI: InChI=1S/C13H14N2O2S/c1-7-3-4-9(5-8(7)2)12-10(6-11(16)17)18-13(14)15-12/h3-5H,6H2,1-2H3,(H2,14,15)(H,16,17)
• InChIKey: KPWQEBRONVVIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07348755
• PubChem SID: 164306349
• PubChem CID: 7064023

CALCULATED PROPERTIES

• Acid pKa: 5.0250297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6292508
• LogD (pH = 7.4): 0.88949996
• Log P: 3.041995
• Molar Refractivity: 71.3784 cm^3
• Polarizability: 27.899292 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%