4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-1-amine

• ChemBase ID: 800342
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: NCCCCc1ccc2c(n1)NCCC2
• Canonical SMILES: NCCCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C12H19N3/c13-8-2-1-5-11-7-6-10-4-3-9-14-12(10)15-11/h6-7H,1-5,8-9,13H2,(H,14,15)
• InChIKey: QFRQJEGTZVFEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-1-amine
• IUPAC Traditional name: 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-1-amine
• Synonyms: 4-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl)-butylamine

Database IDs

• CAS Number: 380394-88-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2285929
• LogD (pH = 7.4): -1.4772193
• Log P: 1.4847492
• Molar Refractivity: 64.3256 cm^3
• Polarizability: 24.110826 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%