tert-butyl N-[(2-chloro-5-methylpyridin-3-yl)methyl]carbamate

• ChemBase ID: 50585
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: c1(cnc(c(c1)CNC(=O)OC(C)(C)C)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cc(C)cnc1Cl
• InChI: InChI=1S/C12H17ClN2O2/c1-8-5-9(10(13)14-6-8)7-15-11(16)17-12(2,3)4/h5-6H,7H2,1-4H3,(H,15,16)
• InChIKey: DIYYANPBWDNVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-chloro-5-methylpyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-chloro-5-methylpyridin-3-yl)methyl]carbamate
• Synonyms: tert-Butyl (2-chloro-5-methylpyridin-3-yl)-methylcarbamate; tert-Butyl (2-chloro-5-methylpyridin-3-yl)methylcarbamate; tert-Butyl (2-chloro-5-methylpyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 1203499-18-6
• MDL Number: MFCD13563064
• PubChem SID: 162055348
• PubChem CID: 46318129

CALCULATED PROPERTIES

• Acid pKa: 13.390631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.711054
• LogD (pH = 7.4): 2.7110817
• Log P: 2.7110825
• Molar Refractivity: 68.1548 cm^3
• Polarizability: 26.103237 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H17ClN2O2

DETAILS

Sigma Aldrich - ADE000777

Other Notes
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