tert-butyl N-(4-cyano-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 67900
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: s1c(nc(c1)C#N)NC(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1csc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H11N3O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,1-3H3,(H,11,12,13)
• InChIKey: NCIFXFYMOYDWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-cyano-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-cyano-1,3-thiazol-2-yl)carbamate
• Synonyms: N-Boc-2-Amino-4-cyanothiazole; tert-Butyl (4-cyanothiazol-2-yl)carbaMate

Database IDs

• CAS Number: 1210278-19-5
• MDL Number: MFCD12964063
• PubChem SID: 162033635
• PubChem CID: 45789874

CALCULATED PROPERTIES

• Acid pKa: 12.082058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.469196
• LogD (pH = 7.4): 2.4691877
• Log P: 2.4691963
• Molar Refractivity: 56.3815 cm^3
• Polarizability: 21.164946 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%