2-amino-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 283380
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c(c(C#N)cc2c1CCCC2)N
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N
• InChI: InChI=1S/C10H11N3/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h5H,1-4H2,(H2,12,13)
• InChIKey: ZBOFTCWMOSKYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD00128287
• PubChem SID: 180668911
• PubChem CID: 11229071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.688952
• LogD (pH = 7.4): 1.7031868
• Log P: 1.7033713
• Molar Refractivity: 51.695 cm^3
• Polarizability: 18.882782 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%