tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate

• ChemBase ID: 811247
• Molecular Formular: C14H19BrN2O2
• Molecular Mass: 327.21686
• Monoisotopic Mass: 326.06298986
• SMILES: C1CN(c2nc(ccc2C1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCc1ccc2c(n1)N(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-11(9-15)16-12(10)17/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: NHMQJFOSCGIOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-(bromomethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• Synonyms: 7-BROMOMETHYL-3,4-DIHYDRO-2H-[1,8]NAPHTHYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886369-27-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.463706
• LogD (pH = 7.4): 3.4637244
• Log P: 3.4637246
• Molar Refractivity: 77.8615 cm^3
• Polarizability: 29.887323 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%