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

• ChemBase ID: 64821
• Molecular Formular: C8H10BrClN2
• Molecular Mass: 249.5354
• Monoisotopic Mass: 247.97158801
• SMILES: n1c2c(cc(c1)Br)CNCC2.Cl
• Canonical SMILES: Brc1cc2CNCCc2nc1.Cl
• InChI: InChI=1S/C8H9BrN2.ClH/c9-7-3-6-4-10-2-1-8(6)11-5-7;/h3,5,10H,1-2,4H2;1H
• InChIKey: UYPMMDKARAQFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159010-96-4
• MDL Number: MFCD09701301
• PubChem SID: 162030560
• PubChem CID: 44118318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7701869
• LogD (pH = 7.4): -0.1689144
• Log P: 1.1523868
• Molar Refractivity: 47.5037 cm^3
• Polarizability: 18.464914 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+%