tert-butyl N-(3,4-dichloropyridin-2-yl)carbamate

• ChemBase ID: 50524
• Molecular Formular: C10H12Cl2N2O2
• Molecular Mass: 263.12048
• Monoisotopic Mass: 262.02758299
• SMILES: c1cnc(c(c1Cl)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12Cl2N2O2/c1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: GOYRULDGADITLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,4-dichloropyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,4-dichloropyridin-2-yl)carbamate
• Synonyms: tert-Butyl 3,4-dichloropyridin-2-ylcarbamate; tert-Butyl 3,4-dichloropyridin-2-ylcarbamate

Database IDs

• CAS Number: 1203499-43-7
• MDL Number: MFCD13563037
• PubChem SID: 162055287
• PubChem CID: 46318089

CALCULATED PROPERTIES

• Acid pKa: 12.539771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4690547
• LogD (pH = 7.4): 3.469078
• Log P: 3.4690814
• Molar Refractivity: 64.1164 cm^3
• Polarizability: 24.447908 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12Cl2N2O2

DETAILS

Sigma Aldrich - ADE000671

Other Notes
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