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

• ChemBase ID: 61679
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: n1c(c(C#N)cc2c1ncc(c2)Cl)NC
• Canonical SMILES: N#Cc1cc2cc(Cl)cnc2nc1NC
• InChI: InChI=1S/C10H7ClN4/c1-13-9-7(4-12)2-6-3-8(11)5-14-10(6)15-9/h2-3,5H,1H3,(H,13,14,15)
• InChIKey: AZMZNNLTDUUOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20232924
• PubChem SID: 162027420
• PubChem CID: 56773872

CALCULATED PROPERTIES

• Acid pKa: 18.663542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.765609
• LogD (pH = 7.4): 1.7656091
• Log P: 1.7656091
• Molar Refractivity: 60.4289 cm^3
• Polarizability: 22.07939 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: (dec); decomp. before m.p >300 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%