tert-butyl 2-chloropyridine-4-carboxylate

• ChemBase ID: 63559
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(ccnc(Cl)c1)C(=O)OC(C)(C)C
• Canonical SMILES: Clc1nccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-4-5-12-8(11)6-7/h4-6H,1-3H3
• InChIKey: FPUSSPQEUANTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-chloropyridine-4-carboxylate
• Synonyms: tert-Butyl 2-chloropyridine-4-carboxylate; tert-Butyl 2-chloroisonicotinate

Database IDs

• CAS Number: 295349-62-1
• MDL Number: MFCD03411667
• PubChem SID: 162029298
• PubChem CID: 2762480

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.6372313
• LogD (pH = 7.4): 2.6372318
• Log P: 2.6372318
• Molar Refractivity: 55.5981 cm^3
• Polarizability: 21.340263 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.746

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%