N-ethyl-4-methylphthalazin-1-amine

• ChemBase ID: 245538
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1nc(c2c(c1NCC)cccc2)C
• Canonical SMILES: CCNc1nnc(c2c1cccc2)C
• InChI: InChI=1S/C11H13N3/c1-3-12-11-10-7-5-4-6-9(10)8(2)13-14-11/h4-7H,3H2,1-2H3,(H,12,14)
• InChIKey: LJPOAWCOWJDEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methylphthalazin-1-amine
• IUPAC Traditional name: N-ethyl-4-methylphthalazin-1-amine
• Synonyms: N-ethyl-4-methylphthalazin-1-amine

Database IDs

• MDL Number: MFCD12188542
• PubChem SID: 164301448
• PubChem CID: 43395120

CALCULATED PROPERTIES

• Acid pKa: 19.878918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2312962
• LogD (pH = 7.4): 1.3194458
• Log P: 1.320694
• Molar Refractivity: 60.062 cm^3
• Polarizability: 22.678375 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.577

Product Information

• Purity: 95%