6-benzyl-5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid

• ChemBase ID: 65003
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1cc(nc2c1CN(CC2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H16N2O2/c19-16(20)15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,19,20)
• InChIKey: NCPNSYDXGVRYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1160995-15-2
• MDL Number: MFCD12400784
• PubChem SID: 162030742
• PubChem CID: 46839896

CALCULATED PROPERTIES

• Acid pKa: 0.8729946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21495248
• LogD (pH = 7.4): -0.2808187
• Log P: -0.19733782
• Molar Refractivity: 76.6724 cm^3
• Polarizability: 29.433678 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%