4-chlorophthalazin-1-amine

• ChemBase ID: 247355
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1nc(c2c(c1N)cccc2)Cl
• Canonical SMILES: Clc1nnc(c2c1cccc2)N
• InChI: InChI=1S/C8H6ClN3/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H,(H2,10,12)
• InChIKey: IJYLJLPFNAQRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophthalazin-1-amine
• IUPAC Traditional name: 4-chlorophthalazin-1-amine
• Synonyms: 4-chlorophthalazin-1-amine

Database IDs

• MDL Number: MFCD00458186
• PubChem SID: 164303265
• PubChem CID: 6409800

CALCULATED PROPERTIES

• Acid pKa: 19.577961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3531137
• LogD (pH = 7.4): 1.3550094
• Log P: 1.3550336
• Molar Refractivity: 51.0946 cm^3
• Polarizability: 19.127064 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%