3-amino-1,2,3,4-tetrahydroquinoline-6-carbonitrile hydrochloride

• ChemBase ID: 806502
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: Cl.c1cc2c(cc1C#N)CC(CN2)N
• Canonical SMILES: N#Cc1ccc2c(c1)CC(CN2)N.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;/h1-3,9,13H,4,6,12H2;1H
• InChIKey: DXUIXQLRLMFJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2,3,4-tetrahydroquinoline-6-carbonitrile hydrochloride
• IUPAC Traditional name: 3-amino-1,2,3,4-tetrahydroquinoline-6-carbonitrile hydrochloride
• Synonyms: 3-AMINO-1,2,3,4-TETRAHYDROQUINOLINE-6-CARBONITRILE HYDROCHLORIDE

Database IDs

• CAS Number: 219862-70-1

CALCULATED PROPERTIES

• Acid pKa: 19.351028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.391719
• LogD (pH = 7.4): -1.5284208
• Log P: 0.6047919
• Molar Refractivity: 52.903 cm^3
• Polarizability: 19.542423 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%