2-chloro-5-methyl-1,6-naphthyridine

• ChemBase ID: 45196
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1c2c(ccc1Cl)c(ncc2)C
• Canonical SMILES: Clc1ccc2c(n1)ccnc2C
• InChI: InChI=1S/C9H7ClN2/c1-6-7-2-3-9(10)12-8(7)4-5-11-6/h2-5H,1H3
• InChIKey: WRLQMYQERZRRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-1,6-naphthyridine
• IUPAC Traditional name: 2-chloro-5-methyl-1,6-naphthyridine
• Synonyms: 2-Chloro-5-methyl[1,6]naphthyridine

Database IDs

• CAS Number: 140692-93-9
• MDL Number: MFCD01443634
• PubChem SID: 162049959
• PubChem CID: 3365446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7526213
• LogD (pH = 7.4): 1.8671273
• Log P: 1.8688201
• Molar Refractivity: 48.28 cm^3
• Polarizability: 19.738974 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%