6-chloro-2-(piperidin-1-yl)-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 61680
• Molecular Formular: C14H13ClN4
• Molecular Mass: 272.73282
• Monoisotopic Mass: 272.08287412
• SMILES: n1c(c(C#N)cc2c1ncc(c2)Cl)N1CCCCC1
• Canonical SMILES: N#Cc1cc2cc(Cl)cnc2nc1N1CCCCC1
• InChI: InChI=1S/C14H13ClN4/c15-12-7-10-6-11(8-16)14(18-13(10)17-9-12)19-4-2-1-3-5-19/h6-7,9H,1-5H2
• InChIKey: XAXJTISLOQAGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(piperidin-1-yl)-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-2-(piperidin-1-yl)-1,8-naphthyridine-3-carbonitrile
• Synonyms: 6-Chloro-2-(piperidin-1-yl)-1,8-naphthyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD20232923
• PubChem SID: 162027421
• PubChem CID: 56773873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.251241
• LogD (pH = 7.4): 3.251241
• Log P: 3.251241
• Molar Refractivity: 76.8057 cm^3
• Polarizability: 28.70784 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%