tert-butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate

• ChemBase ID: 287710
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: Cc1ccc(N)nc1c1cccc(c1)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc(c(n1)c1cccc(c1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)
• InChIKey: RZGNTHQZYZRDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
• IUPAC Traditional name: tert-butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
• Synonyms: tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate

Database IDs

• CAS Number: 1083057-14-0
• MDL Number: MFCD16659611
• PubChem SID: 180673241
• PubChem CID: 45480517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1365507
• LogD (pH = 7.4): 4.07514
• Log P: 4.1250386
• Molar Refractivity: 84.5513 cm^3
• Polarizability: 33.248188 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%