4-aminoquinoline-7-carbonitrile

• ChemBase ID: 52825
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: c1c(cc2c(c1)c(ccn2)N)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)nccc2N
• InChI: InChI=1S/C10H7N3/c11-6-7-1-2-8-9(12)3-4-13-10(8)5-7/h1-5H,(H2,12,13)
• InChIKey: ULOMPSGOQQSFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoquinoline-7-carbonitrile
• IUPAC Traditional name: 4-aminoquinoline-7-carbonitrile
• Synonyms: 4-Aminoquinoline-7-carbonitrile

Database IDs

• MDL Number: MFCD08063215
• PubChem SID: 162057588
• PubChem CID: 22054617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6118437
• LogD (pH = 7.4): 1.1427295
• Log P: 1.1580707
• Molar Refractivity: 50.4013 cm^3
• Polarizability: 19.943218 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%