propan-2-yl 2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]acetate

• ChemBase ID: 246576
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(sc(nc1C)CN)CC(=O)OC(C)C
• Canonical SMILES: NCc1sc(c(n1)C)CC(=O)OC(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-6(2)14-10(13)4-8-7(3)12-9(5-11)15-8/h6H,4-5,11H2,1-3H3
• InChIKey: BXGALEWBDRUFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]acetate
• IUPAC Traditional name: isopropyl 2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]acetate
• Synonyms: propan-2-yl 2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]acetate

Database IDs

• PubChem SID: 164302486
• PubChem CID: 71758027

CALCULATED PROPERTIES

• Acid pKa: 19.654371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7028604
• LogD (pH = 7.4): -0.00844262
• Log P: 0.6518084
• Molar Refractivity: 58.6865 cm^3
• Polarizability: 23.236967 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%