N-butyl-4-methylphthalazin-1-amine

• ChemBase ID: 245392
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1nc(c2c(c1NCCCC)cccc2)C
• Canonical SMILES: CCCCNc1nnc(c2c1cccc2)C
• InChI: InChI=1S/C13H17N3/c1-3-4-9-14-13-12-8-6-5-7-11(12)10(2)15-16-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
• InChIKey: IRSWEIMPDUMMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12188540
• PubChem SID: 164301302
• PubChem CID: 43395112

CALCULATED PROPERTIES

• Acid pKa: 19.66722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1992157
• LogD (pH = 7.4): 2.2865498
• Log P: 2.287785
• Molar Refractivity: 69.187 cm^3
• Polarizability: 26.372202 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.635

Product Information

• Purity: 95%