tert-butyl N-(2-chloropyridin-4-yl)carbamate

• ChemBase ID: 87671
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: n1c(cc(cc1)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccnc(c1)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: SJCKHLJWAXGPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-chloropyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-chloropyridin-4-yl)carbamate
• Synonyms: tert-Butyl (2-chloropyridin-4-yl)carbamate; 4-Amino-2-chloropyridine, 4-BOC protected 98%; 4-(Boc-amino)-2-chloropyridine; 4-(Boc-氨基)-2-氯吡啶

Database IDs

• CAS Number: 234108-73-7
• MDL Number: MFCD07781158; MFCD02179232
• PubChem SID: 162074711
• PubChem CID: 21858447

CALCULATED PROPERTIES

• Acid pKa: 12.627211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4907432
• LogD (pH = 7.4): 2.490754
• Log P: 2.4907565
• Molar Refractivity: 60.0594 cm^3
• Polarizability: 22.506533 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%