2-benzyl-5-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine

• ChemBase ID: 64951
• Molecular Formular: C15H15ClN2
• Molecular Mass: 258.746
• Monoisotopic Mass: 258.09237617
• SMILES: c1cnc(c2c1CN(CC2)Cc1ccccc1)Cl
• Canonical SMILES: Clc1nccc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H15ClN2/c16-15-14-7-9-18(11-13(14)6-8-17-15)10-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2
• InChIKey: IUQVIIUHJIPKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine
• IUPAC Traditional name: 6-benzyl-1-chloro-7,8-dihydro-5H-2,6-naphthyridine
• Synonyms: 2-Benzyl-5-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine

Database IDs

• CAS Number: 1104027-46-4
• MDL Number: MFCD11846202
• PubChem SID: 162030690
• PubChem CID: 46839893

CALCULATED PROPERTIES

• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96756727
• LogD (pH = 7.4): 2.7074957
• Log P: 3.2855537
• Molar Refractivity: 76.2321 cm^3
• Polarizability: 29.036617 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%