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

• ChemBase ID: 64914
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1c2c(ccc1)CNCC2.Cl
• Canonical SMILES: C1NCc2c(C1)nccc2.Cl
• InChI: InChI=1S/C8H10N2.ClH/c1-2-7-6-9-5-3-8(7)10-4-1;/h1-2,4,9H,3,5-6H2;1H
• InChIKey: VYSZQJUFJGTSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-51-8
• MDL Number: MFCD11846187
• PubChem SID: 162030653
• PubChem CID: 21699701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.60441
• LogD (pH = 7.4): -1.0604682
• Log P: 0.38363415
• Molar Refractivity: 39.8809 cm^3
• Polarizability: 15.677948 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%; 95+%