tert-butyl N-(5-chloropyridin-2-yl)carbamate

• ChemBase ID: 802740
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: N(C(=O)OC(C)(C)C)c1ncc(cc1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: CEZBERPWXUYBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-chloropyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-chloropyridin-2-yl)carbamate
• Synonyms: TERT-BUTYL 5-CHLOROPYRIDIN-2-YLCARBAMATE

Database IDs

• CAS Number: 354503-86-9

CALCULATED PROPERTIES

• Log P: 2.8650367
• Molar Refractivity: 59.3116 cm^3
• Polarizability: 22.46115 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.914533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.864968
• LogD (pH = 7.4): 2.8650346

PROPERTIES

Product Information

• Purity: 98%