4-aminocinnoline-3-carbonitrile

• ChemBase ID: 277829
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: c1(nnc2c(c1N)cccc2)C#N
• Canonical SMILES: N#Cc1nnc2c(c1N)cccc2
• InChI: InChI=1S/C9H6N4/c10-5-8-9(11)6-3-1-2-4-7(6)12-13-8/h1-4H,(H2,11,12)
• InChIKey: KHULBBOZCOBYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocinnoline-3-carbonitrile
• IUPAC Traditional name: 4-aminocinnoline-3-carbonitrile
• Synonyms: 4-aminocinnoline-3-carbonitrile

Database IDs

• MDL Number: MFCD19982436
• PubChem SID: 164333739
• PubChem CID: 395917

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5639808
• LogD (pH = 7.4): 0.56414896
• Log P: 0.5641511
• Molar Refractivity: 49.8926 cm^3
• Polarizability: 19.038467 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 0.541

Product Information

• Purity: 95%