7-N-methylquinoline-7,8-diamine

• ChemBase ID: 160243
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1ccc2c(n1)c(c(cc2)NC)N
• Canonical SMILES: CNc1ccc2c(c1N)nccc2
• InChI: InChI=1S/C10H11N3/c1-12-8-5-4-7-3-2-6-13-10(7)9(8)11/h2-6,12H,11H2,1H3
• InChIKey: MLYXWCHYCCMJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-N-methylquinoline-7,8-diamine
• IUPAC Traditional name: 7-N-methylquinoline-7,8-diamine
• Synonyms: N7-Methyl-7,8-quinolinediamine; 8-Amino-7-(methylamino)quinoline

Database IDs

• CAS Number: 1076198-84-9
• PubChem SID: 162254378
• PubChem CID: 29971707

CALCULATED PROPERTIES

• Acid pKa: 18.22754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17165923
• LogD (pH = 7.4): 0.7559999
• Log P: 0.7747526
• Molar Refractivity: 54.8735 cm^3
• Polarizability: 21.10904 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid