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

• ChemBase ID: 16271
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1cnc(cc1Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: ATOQLEMIFREXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloropyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloropyridin-2-yl)carbamate
• Synonyms: (4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester; (4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 130721-78-7
• MDL Number: MFCD05663519
• PubChem SID: 160979578
• PubChem CID: 1516418

CALCULATED PROPERTIES

• Acid pKa: 12.839113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.864506
• LogD (pH = 7.4): 2.8650286
• Log P: 2.8650367
• Molar Refractivity: 59.3116 cm^3
• Polarizability: 22.45346 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13ClN2O2

DETAILS

Sigma Aldrich - ADE000275

Other Notes
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