N-(3-chlorophenyl)-4-phenylphthalazin-1-amine

• ChemBase ID: 131808
• Molecular Formular: C20H14ClN3
• Molecular Mass: 331.79826
• Monoisotopic Mass: 331.08762514
• SMILES: c1ccc(cc1)c1c2ccccc2c(nn1)Nc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)Nc1nnc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4-11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)
• InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-4-phenylphthalazin-1-amine
• IUPAC Traditional name: N-(3-chlorophenyl)-4-phenylphthalazin-1-amine
• Synonyms: MY-5445; 1-(3-Chlorophenylamino)-4-phenylphthalazine

Database IDs

• CAS Number: 78351-75-4
• MDL Number: MFCD00209838
• PubChem SID: 162226085
• PubChem CID: 1348

CALCULATED PROPERTIES

• Acid pKa: 14.919079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4346795
• LogD (pH = 7.4): 5.436757
• Log P: 5.436784
• Molar Refractivity: 98.5833 cm^3
• Polarizability: 39.703384 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves