1,5-naphthyridine hydrochloride

• ChemBase ID: 139580
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1cc2c(cccn2)nc1.Cl
• Canonical SMILES: c1cnc2c(c1)nccc2.Cl
• InChI: InChI=1S/C8H6N2.ClH/c1-3-7-8(9-5-1)4-2-6-10-7;/h1-6H;1H
• InChIKey: KLQCJLZDOCOFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-naphthyridine hydrochloride
• IUPAC Traditional name: 1,5-naphthyridine hydrochloride
• Synonyms: 1,5-Naphthyridine hydrochloride; 1,5-萘啶盐酸盐

Database IDs

• CAS Number: 698999-42-7
• MDL Number: MFCD05664315
• PubChem SID: 24881487; 162233828
• PubChem CID: 16217463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2989477
• LogD (pH = 7.4): 1.2990767
• Log P: 1.2990783
• Molar Refractivity: 37.4504 cm^3
• Polarizability: 16.112118 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8Cl2N2

DETAILS

Sigma Aldrich - 594164

Other Notes
May contain between 1 and 2 equivalents HCl.
Packaging
1, 5 g in glass bottle