2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 31223
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1(c(nc(s1)N)c1cc2c(OCCO2)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C13H12N2O4S/c14-13-15-12(10(20-13)6-11(16)17)7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5H,3-4,6H2,(H2,14,15)(H,16,17)
• InChIKey: UFTYXDMSCKQDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [2-Amino-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD07397463
• PubChem SID: 160994530
• PubChem CID: 6494197

CALCULATED PROPERTIES

• Acid pKa: 3.4332726
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.41617185
• LogD (pH = 7.4): -1.2645745
• Log P: 1.2845105
• Molar Refractivity: 72.2534 cm^3
• Polarizability: 28.73542 Å^3
• Polar Surface Area: 94.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false