tert-butyl N-(3,6-dichloropyridin-2-yl)carbamate

• ChemBase ID: 239520
• Molecular Formular: C10H12Cl2N2O2
• Molecular Mass: 263.12048
• Monoisotopic Mass: 262.02758299
• SMILES: c1(NC(=O)OC(C)(C)C)nc(ccc1Cl)Cl
• Canonical SMILES: O=C(Nc1nc(Cl)ccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)14-8-6(11)4-5-7(12)13-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: PLYJEMRLEXWZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,6-dichloropyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,6-dichloropyridin-2-yl)carbamate
• Synonyms: tert-butyl N-(3,6-dichloropyridin-2-yl)carbamate

Database IDs

• MDL Number: MFCD22392064
• PubChem SID: 164295430
• PubChem CID: 71756425

CALCULATED PROPERTIES

• Acid pKa: 12.537196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6892586
• LogD (pH = 7.4): 3.6892555
• Log P: 3.6892586
• Molar Refractivity: 65.1777 cm^3
• Polarizability: 24.472616 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%