4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride

• ChemBase ID: 267597
• Molecular Formular: C11H16Cl3N3
• Molecular Mass: 296.62384
• Monoisotopic Mass: 295.04098057
• SMILES: n1c2c(c(cc1C)CNN)cccc2.Cl.Cl.Cl
• Canonical SMILES: NNCc1cc(C)nc2c1cccc2.Cl.Cl.Cl
• InChI: InChI=1S/C11H13N3.3ClH/c1-8-6-9(7-13-12)10-4-2-3-5-11(10)14-8;;;/h2-6,13H,7,12H2,1H3;3*1H
• InChIKey: XNFVHVBFTAVERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride
• IUPAC Traditional name: 4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride
• Synonyms: 4-(hydrazinylmethyl)-2-methylquinoline trihydrochloride

Database IDs

• MDL Number: MFCD16547588
• PubChem SID: 164323507
• PubChem CID: 47003048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9896883
• LogD (pH = 7.4): 1.1999474
• Log P: 1.2033837
• Molar Refractivity: 68.0211 cm^3
• Polarizability: 23.481735 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%