6-(benzenesulfonyl)-3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 292642
• Molecular Formular: C14H13BrN2O2S
• Molecular Mass: 353.23422
• Monoisotopic Mass: 351.98811067
• SMILES: Brc1cnc2CCN(Cc2c1)S(=O)(=O)c1ccccc1
• Canonical SMILES: Brc1cnc2c(c1)CN(CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13BrN2O2S/c15-12-8-11-10-17(7-6-14(11)16-9-12)20(18,19)13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2
• InChIKey: SANIDCAYJNTZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzenesulfonyl)-3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 6-(benzenesulfonyl)-3-bromo-7,8-dihydro-5H-1,6-naphthyridine
• Synonyms: 3-Bromo-6-(phenylsulfonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

Database IDs

• CAS Number: 625099-99-2
• PubChem SID: 180678173
• PubChem CID: 70701019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3714275
• LogD (pH = 7.4): 2.3718882
• Log P: 2.371894
• Molar Refractivity: 80.8196 cm^3
• Polarizability: 31.906204 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%