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

• ChemBase ID: 44849
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: C1CNc2c(C1)ccc(n2)C
• Canonical SMILES: Cc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)
• InChIKey: HBWCJMBLUCNJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 274676-47-0
• MDL Number: MFCD06739289
• PubChem SID: 162049612
• PubChem CID: 22319466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33653343
• LogD (pH = 7.4): 0.9488422
• Log P: 1.4386364
• Molar Refractivity: 46.9105 cm^3
• Polarizability: 17.053642 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%