4-aminoquinoline-3-carbonitrile

• ChemBase ID: 237209
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: c1(c(C#N)cnc2c1cccc2)N
• Canonical SMILES: N#Cc1cnc2c(c1N)cccc2
• InChI: InChI=1S/C10H7N3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H,(H2,12,13)
• InChIKey: VBMNWPOIPHHUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11868746
• PubChem SID: 164293119
• PubChem CID: 12428401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1024609
• LogD (pH = 7.4): 1.1573197
• Log P: 1.1580707
• Molar Refractivity: 50.4013 cm^3
• Polarizability: 19.945875 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%