4-aminoquinoline-2-carbonitrile

• ChemBase ID: 242031
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1c2c(c(cc1C#N)N)cccc2
• Canonical SMILES: N#Cc1cc(N)c2c(n1)cccc2
• InChI: InChI=1S/C10H7N3/c11-6-7-5-9(12)8-3-1-2-4-10(8)13-7/h1-5H,(H2,12,13)
• InChIKey: LEMXDVQXIZGAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoquinoline-2-carbonitrile
• IUPAC Traditional name: 4-aminoquinoline-2-carbonitrile
• Synonyms: 4-aminoquinoline-2-carbonitrile

Database IDs

• MDL Number: MFCD18906279
• PubChem SID: 164297941
• PubChem CID: 71756926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5201476
• LogD (pH = 7.4): 1.5436132
• Log P: 1.543921
• Molar Refractivity: 50.0293 cm^3
• Polarizability: 19.949812 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%