N-(cyclopropylmethyl)-4-methylphthalazin-1-amine

• ChemBase ID: 245662
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1nc(c2c(c1NCC1CC1)cccc2)C
• Canonical SMILES: Cc1nnc(c2c1cccc2)NCC1CC1
• InChI: InChI=1S/C13H15N3/c1-9-11-4-2-3-5-12(11)13(16-15-9)14-8-10-6-7-10/h2-5,10H,6-8H2,1H3,(H,14,16)
• InChIKey: CBDWOXDAPZGUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-methylphthalazin-1-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-methylphthalazin-1-amine
• Synonyms: N-(cyclopropylmethyl)-4-methylphthalazin-1-amine

Database IDs

• MDL Number: MFCD12188819
• PubChem SID: 164301572
• PubChem CID: 31656768

CALCULATED PROPERTIES

• Acid pKa: 19.457584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6567111
• LogD (pH = 7.4): 1.7432406
• Log P: 1.7444633
• Molar Refractivity: 67.2554 cm^3
• Polarizability: 25.629948 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%