methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate

• ChemBase ID: 286516
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: n1c(sc(c1)CNCC(=O)OC)CC
• Canonical SMILES: COC(=O)CNCc1cnc(s1)CC
• InChI: InChI=1S/C9H14N2O2S/c1-3-8-11-5-7(14-8)4-10-6-9(12)13-2/h5,10H,3-4,6H2,1-2H3
• InChIKey: AKJBGHPRONZXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate
• Synonyms: methyl 2-{[(2-ethyl-1,3-thiazol-5-yl)methyl]amino}acetate

Database IDs

• MDL Number: MFCD12815420
• PubChem SID: 180672047
• PubChem CID: 60981922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64740586
• LogD (pH = 7.4): 0.76852
• Log P: 0.7703048
• Molar Refractivity: 54.2198 cm^3
• Polarizability: 21.408632 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%