methyl N-(4-methylpyridin-3-yl)carbamate

• ChemBase ID: 53765
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(Nc1c(ccnc1)C)OC
• Canonical SMILES: Cc1ccncc1NC(=O)OC
• InChI: InChI=1S/C8H10N2O2/c1-6-3-4-9-5-7(6)10-8(11)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: FTEFYIXMXZZAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-methylpyridin-3-yl)carbamate
• IUPAC Traditional name: methyl N-(4-methylpyridin-3-yl)carbamate
• Synonyms: Methyl N-(4-methylpyridin-3-yl)carbamate

Database IDs

• CAS Number: 694495-63-1
• MDL Number: MFCD09030045
• PubChem SID: 162058528
• PubChem CID: 11672725

CALCULATED PROPERTIES

• Acid pKa: 12.416223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97847354
• LogD (pH = 7.4): 1.12368
• Log P: 1.1259962
• Molar Refractivity: 45.4289 cm^3
• Polarizability: 16.789267 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 118 °C; 117-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%