3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride

• ChemBase ID: 288210
• Molecular Formular: C8H10Cl2N2
• Molecular Mass: 205.0844
• Monoisotopic Mass: 204.02210369
• SMILES: Clc1cc2c(nc1)CCNC2.Cl
• Canonical SMILES: Clc1cc2CNCCc2nc1.Cl
• InChI: InChI=1S/C8H9ClN2.ClH/c9-7-3-6-4-10-2-1-8(6)11-5-7;/h3,5,10H,1-2,4H2;1H
• InChIKey: IBYXKKITNXLYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride
• IUPAC Traditional name: 3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride
• Synonyms: 3-Chloro-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride

Database IDs

• CAS Number: 1260879-95-5
• PubChem SID: 180673741
• PubChem CID: 66570677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9194862
• LogD (pH = 7.4): -0.3062576
• Log P: 0.9876788
• Molar Refractivity: 44.6857 cm^3
• Polarizability: 17.54972 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%