tert-butyl N-(2-chloro-3-methylpyridin-4-yl)carbamate

• ChemBase ID: 292283
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: Cc1c(NC(=O)OC(C)(C)C)ccnc1Cl
• Canonical SMILES: O=C(Nc1ccnc(c1C)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-7-8(5-6-13-9(7)12)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: KEHHTVDRYIQNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-chloro-3-methylpyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-chloro-3-methylpyridin-4-yl)carbamate
• Synonyms: tert-Butyl (2-chloro-3-methylpyridin-4-yl)carbamate

Database IDs

• CAS Number: 370864-66-7
• PubChem SID: 180677814
• PubChem CID: 70701091

CALCULATED PROPERTIES

• Acid pKa: 12.720265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.004136
• LogD (pH = 7.4): 3.0041752
• Log P: 3.0041778
• Molar Refractivity: 65.1006 cm^3
• Polarizability: 24.26268 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%