5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

• ChemBase ID: 114021
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c12c(c(ccn2)C)CCCN1
• Canonical SMILES: Cc1ccnc2c1CCCN2
• InChI: InChI=1S/C9H12N2/c1-7-4-6-11-9-8(7)3-2-5-10-9/h4,6H,2-3,5H2,1H3,(H,10,11)
• InChIKey: BENBACKRAYKPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• IUPAC Traditional name: 4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridine
• Synonyms: 5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

Database IDs

• CAS Number: 1150617-48-3
• MDL Number: MFCD12024530
• PubChem SID: 162100564
• PubChem CID: 20689312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39050385
• LogD (pH = 7.4): 1.3083452
• Log P: 1.8206877
• Molar Refractivity: 47.3602 cm^3
• Polarizability: 17.052168 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.37

Product Information

• Purity: 95+%