6-N-(2H3)methylquinoline-5,6-diamine

• ChemBase ID: 160242
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1cnc2c(c1)c(c(cc2)NC)N
• Canonical SMILES: CNc1ccc2c(c1N)cccn2
• InChI: InChI=1S/C10H11N3/c1-12-9-5-4-8-7(10(9)11)3-2-6-13-8/h2-6,12H,11H2,1H3
• InChIKey: VKTBLHRTAVWXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-(^2H₃)methylquinoline-5,6-diamine
• IUPAC Traditional name: 6-N-(^2H₃)methylquinoline-5,6-diamine
• Synonyms: N6-Methyl-5,6-quinolinediamine-d3; 5-Amino-6-(methylamino-d3)quinoline

Database IDs

• CAS Number: 1020718-95-9
• PubChem SID: 162254377
• PubChem CID: 46780303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31063616
• LogD (pH = 7.4): 0.76345295
• Log P: 0.7747526
• Molar Refractivity: 54.8735 cm^3
• Polarizability: 21.107542 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol; THF
• Apperance: Dark Red Solid