5,6,7,8-tetrahydro-1,6-naphthyridin-3-ol hydrochloride

• ChemBase ID: 64590
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1c2c(cc(c1)O)CNCC2.Cl
• Canonical SMILES: Oc1cc2CNCCc2nc1.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c11-7-3-6-4-9-2-1-8(6)10-5-7;/h3,5,9,11H,1-2,4H2;1H
• InChIKey: NLQFKDIAWPZSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,6-naphthyridin-3-ol hydrochloride
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,6-naphthyridin-3-ol hydrochloride
• Synonyms: 5,6,7,8-Tetrahydro-1,6-naphthyridin-3-ol hydrochloride

Database IDs

• CAS Number: 785774-74-5
• MDL Number: MFCD09259956
• PubChem SID: 162030329
• PubChem CID: 45789763

CALCULATED PROPERTIES

• Acid pKa: 9.12178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6271653
• LogD (pH = 7.4): -0.9328083
• Log P: -0.33244523
• Molar Refractivity: 41.8618 cm^3
• Polarizability: 16.273705 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%