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

• ChemBase ID: 245799
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: n1c(CC(=O)OC(C)C)csc1CN
• Canonical SMILES: NCc1scc(n1)CC(=O)OC(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-6(2)13-9(12)3-7-5-14-8(4-10)11-7/h5-6H,3-4,10H2,1-2H3
• InChIKey: QNEDAKYVIOHXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144153
• PubChem SID: 164301709
• PubChem CID: 71757804

CALCULATED PROPERTIES

• Acid pKa: 19.291674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4735947
• LogD (pH = 7.4): 0.21303596
• Log P: 0.7738491
• Molar Refractivity: 53.9389 cm^3
• Polarizability: 21.485514 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.046

Product Information

• Purity: 95%