5-chloro-1,2,3,4-tetrahydro-1,6-naphthyridine

• ChemBase ID: 287645
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: Clc1nccc2c1CCCN2
• Canonical SMILES: Clc1nccc2c1CCCN2
• InChI: InChI=1S/C8H9ClN2/c9-8-6-2-1-4-10-7(6)3-5-11-8/h3,5,10H,1-2,4H2
• InChIKey: JVMIUCCIXSCUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 5-chloro-1,2,3,4-tetrahydro-1,6-naphthyridine
• Synonyms: 5-Chloro-1,2,3,4-tetrahydro-1,6-naphthyridine

Database IDs

• CAS Number: 98490-61-0
• MDL Number: MFCD11518945
• PubChem SID: 180673176
• PubChem CID: 45789791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.330805
• LogD (pH = 7.4): 1.5336528
• Log P: 1.5370306
• Molar Refractivity: 47.8716 cm^3
• Polarizability: 17.221817 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%