N-(2-aminoethyl)-4-methylquinolin-2-amine; bis(nitric acid)

• ChemBase ID: 13914
• Molecular Formular: C12H17N5O6
• Molecular Mass: 327.29328
• Monoisotopic Mass: 327.11788329
• SMILES: c1ccc2c(c1)nc(cc2C)NCCN.[N+](=O)(O)[O-].[N+](=O)(O)[O-]
• Canonical SMILES: [O-][N+](=O)O.[O-][N+](=O)O.NCCNc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C12H15N3.2HNO3/c1-9-8-12(14-7-6-13)15-11-5-3-2-4-10(9)11;2*2-1(3)4/h2-5,8H,6-7,13H2,1H3,(H,14,15);2*(H,2,3,4)
• InChIKey: YVYCIHYNLNCSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methylquinolin-2-amine; bis(nitric acid)
• IUPAC Traditional name: N-(2-aminoethyl)-4-methylquinolin-2-amine; bis(acid, nitric); N-(2-aminoethyl)-4-methylquinolin-2-amine; bis(nitric acid)
• Synonyms: N1-(4-methylquinolin-2-yl)ethane-1,2-diamine dinitrate; N*1*-(4-Methyl-quinolin-2-yl)-ethane-1,2-diamine dinitrate

Database IDs

• MDL Number: MFCD06801125
• PubChem SID: 160977221
• PubChem CID: 44663724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2690766
• LogD (pH = 7.4): -0.24437062
• Log P: 1.9145737
• Molar Refractivity: 63.4776 cm^3
• Polarizability: 25.126982 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HNO3