tert-butyl N-[5-(aminomethyl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 802551
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: N(C(=O)OC(C)(C)C)c1sc(cn1)CN
• Canonical SMILES: NCc1cnc(s1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12-7-11-5-6(4-10)15-7/h5H,4,10H2,1-3H3,(H,11,12,13)
• InChIKey: BJBOIRJERIUSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(aminomethyl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(aminomethyl)-1,3-thiazol-2-yl]carbamate
• Synonyms: TERT-BUTYL (5-(AMINOMETHYL)THIAZOL-2-YL)CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.108883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0415577
• LogD (pH = 7.4): 0.63434744
• Log P: 1.4854577
• Molar Refractivity: 59.2894 cm^3
• Polarizability: 22.644274 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%