3-chloro-4-(phthalazin-1-yloxy)aniline

• ChemBase ID: 242350
• Molecular Formular: C14H10ClN3O
• Molecular Mass: 271.7017
• Monoisotopic Mass: 271.05123964
• SMILES: c1(Oc2c(cc(N)cc2)Cl)nncc2c1cccc2
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1nncc2c1cccc2
• InChI: InChI=1S/C14H10ClN3O/c15-12-7-10(16)5-6-13(12)19-14-11-4-2-1-3-9(11)8-17-18-14/h1-8H,16H2
• InChIKey: MVANZAASCRDJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(phthalazin-1-yloxy)aniline
• IUPAC Traditional name: 3-chloro-4-(phthalazin-1-yloxy)aniline
• Synonyms: 3-chloro-4-(phthalazin-1-yloxy)aniline

Database IDs

• MDL Number: MFCD12678118
• PubChem SID: 164298260
• PubChem CID: 43517074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6314793
• LogD (pH = 7.4): 2.6350973
• Log P: 2.6351435
• Molar Refractivity: 76.2741 cm^3
• Polarizability: 29.411703 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%