tert-butyl N-(6-chloropyridin-3-yl)carbamate

• ChemBase ID: 53991
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1c(ncc(c1)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)
• InChIKey: IRHNQVINMHHEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-chloropyridin-3-yl)carbamate
• Synonyms: (6-Chloro-pyridin-3-yl)-carbamic acid tert-butyl ester; tert-butyl 6-chloropyridin-3-ylcarbamate

Database IDs

• CAS Number: 171178-45-3
• MDL Number: MFCD08062421
• PubChem SID: 162058754
• PubChem CID: 7330593

CALCULATED PROPERTIES

• Acid pKa: 12.382887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4907544
• LogD (pH = 7.4): 2.490752
• Log P: 2.4907565
• Molar Refractivity: 60.0594 cm^3
• Polarizability: 22.504215 Å^3
• Polar Surface Area: 51.22 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%