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

• ChemBase ID: 246852
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: c1(ncc(s1)CNC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cnc(s1)Cl
• InChI: InChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-5-6-4-11-7(10)15-6/h4H,5H2,1-3H3,(H,12,13)
• InChIKey: WFLJOXKLVNYGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD23134714
• PubChem SID: 164302762
• PubChem CID: 71758090

CALCULATED PROPERTIES

• Acid pKa: 12.555713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.296355
• LogD (pH = 7.4): 2.2963555
• Log P: 2.296358
• Molar Refractivity: 59.4228 cm^3
• Polarizability: 23.169834 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%