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

• ChemBase ID: 293996
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: Clc1nc2c(CNCC2)cc1
• Canonical SMILES: Clc1ccc2c(n1)CCNC2
• InChI: InChI=1S/C8H9ClN2/c9-8-2-1-6-5-10-4-3-7(6)11-8/h1-2,10H,3-5H2
• InChIKey: CQDMQOQCJRLUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210539-05-2
• MDL Number: MFCD10001474
• PubChem SID: 180679527
• PubChem CID: 18449166

CALCULATED PROPERTIES

• Polarizability: 17.599504 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7433827
• LogD (pH = 7.4): -0.16719006
• Log P: 1.207856
• Molar Refractivity: 45.747 cm^3

PROPERTIES

Product Information

• Purity: 95+%; 98%