tert-butyl N-(5,6-dichloropyridin-3-yl)carbamate

• ChemBase ID: 288852
• Molecular Formular: C10H12Cl2N2O2
• Molecular Mass: 263.12048
• Monoisotopic Mass: 262.02758299
• SMILES: O=C(OC(C)(C)C)Nc1cc(Cl)c(Cl)nc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)14-6-4-7(11)8(12)13-5-6/h4-5H,1-3H3,(H,14,15)
• InChIKey: DKHGGFHSPXVTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5,6-dichloropyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5,6-dichloropyridin-3-yl)carbamate
• Synonyms: tert-Butyl 5,6-dichloropyridin-3-ylcarbamate

Database IDs

• CAS Number: 275383-96-5
• PubChem SID: 180674383
• PubChem CID: 22485189

CALCULATED PROPERTIES

• Acid pKa: 12.291254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.094801
• LogD (pH = 7.4): 3.0947957
• Log P: 3.0948012
• Molar Refractivity: 64.8642 cm^3
• Polarizability: 24.486328 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%