4-chloro-N-(propan-2-yl)phthalazin-1-amine

• ChemBase ID: 276247
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c1(nnc(c2c1cccc2)Cl)NC(C)C
• Canonical SMILES: CC(Nc1nnc(c2c1cccc2)Cl)C
• InChI: InChI=1S/C11H12ClN3/c1-7(2)13-11-9-6-4-3-5-8(9)10(12)14-15-11/h3-7H,1-2H3,(H,13,15)
• InChIKey: ZEAOZIKTKCDDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(propan-2-yl)phthalazin-1-amine
• IUPAC Traditional name: 4-chloro-N-isopropylphthalazin-1-amine
• Synonyms: 4-chloro-N-(propan-2-yl)phthalazin-1-amine

Database IDs

• MDL Number: MFCD16685513
• PubChem SID: 164332157
• PubChem CID: 53337721

CALCULATED PROPERTIES

• Acid pKa: 18.248014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4289815
• LogD (pH = 7.4): 2.4301064
• Log P: 2.4301207
• Molar Refractivity: 65.7554 cm^3
• Polarizability: 24.65657 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%