5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde

• ChemBase ID: 53189
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1CNc2c(C1)ccc(n2)C=O
• Canonical SMILES: O=Cc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C9H10N2O/c12-6-8-4-3-7-2-1-5-10-9(7)11-8/h3-4,6H,1-2,5H2,(H,10,11)
• InChIKey: GJAACFNQDNFJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
• Synonyms: 5,6,7,8-Tetrahydro-1,8-naphthyridine-2-carbaldehyde

Database IDs

• CAS Number: 204452-93-7
• MDL Number: MFCD13179192
• PubChem SID: 162057952
• PubChem CID: 21873725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4435617
• LogD (pH = 7.4): 1.6900238
• Log P: 1.6943116
• Molar Refractivity: 48.5178 cm^3
• Polarizability: 17.190422 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%