2-(6-methylpyridazin-3-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine

• ChemBase ID: 245211
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: N1(c2nnc(cc2)C)Cc2c(CC1)c(N)ccc2
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)cccc2N
• InChI: InChI=1S/C14H16N4/c1-10-5-6-14(17-16-10)18-8-7-12-11(9-18)3-2-4-13(12)15/h2-6H,7-9,15H2,1H3
• InChIKey: BSFZIZJOJZLHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methylpyridazin-3-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine
• IUPAC Traditional name: 2-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-5-amine
• Synonyms: 2-(6-methylpyridazin-3-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine

Database IDs

• MDL Number: MFCD13342686
• PubChem SID: 164301121
• PubChem CID: 61312723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5071597
• LogD (pH = 7.4): 1.5446184
• Log P: 1.5451107
• Molar Refractivity: 75.7206 cm^3
• Polarizability: 26.896097 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%