6-benzyl-2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 280104
• Molecular Formular: C15H15ClN2
• Molecular Mass: 258.746
• Monoisotopic Mass: 258.09237617
• SMILES: n1c2c(CN(CC2)Cc2ccccc2)ccc1Cl
• Canonical SMILES: Clc1ccc2c(n1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H15ClN2/c16-15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12/h1-7H,8-11H2
• InChIKey: BPAUBEUYIXYWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210539-04-1
• MDL Number: MFCD09040695
• PubChem SID: 180665635
• PubChem CID: 16228747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0696356
• LogD (pH = 7.4): 2.7927537
• Log P: 3.315377
• Molar Refractivity: 75.6543 cm^3
• Polarizability: 29.036493 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.329

Product Information

• Purity: 95%; 98%