5-N,5-N-dimethylisoquinoline-5,8-diamine

• ChemBase ID: 258970
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c12c(ccc(c1cncc2)N)N(C)C
• Canonical SMILES: CN(c1ccc(c2c1ccnc2)N)C
• InChI: InChI=1S/C11H13N3/c1-14(2)11-4-3-10(12)9-7-13-6-5-8(9)11/h3-7H,12H2,1-2H3
• InChIKey: GWQUMGOASNPGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N,5-N-dimethylisoquinoline-5,8-diamine
• IUPAC Traditional name: 5-N,5-N-dimethylisoquinoline-5,8-diamine
• Synonyms: 5-N,5-N-dimethylisoquinoline-5,8-diamine

Database IDs

• MDL Number: MFCD09739466
• PubChem SID: 164314880
• PubChem CID: 16792659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.005665177
• LogD (pH = 7.4): 0.7666405
• Log P: 1.024168
• Molar Refractivity: 59.4803 cm^3
• Polarizability: 22.949543 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%