7-chloro-1-(morpholin-4-yl)phthalazine

• ChemBase ID: 75824
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: N1(c2nncc3ccc(cc23)Cl)CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nnc2)N1CCOCC1
• InChI: InChI=1S/C12H12ClN3O/c13-10-2-1-9-8-14-15-12(11(9)7-10)16-3-5-17-6-4-16/h1-2,7-8H,3-6H2
• InChIKey: NRWHQDBEFIHCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-(morpholin-4-yl)phthalazine
• IUPAC Traditional name: 7-chloro-1-(morpholin-4-yl)phthalazine
• Synonyms: 4-(7-Chlorophthalazin-1-yl)morpholine; 7-Chloro-1-(morpholin-4-yl)phthalazine; 4-(7-Chlorophthalazin-1-yl)morpholine

Database IDs

• CAS Number: 951885-55-5
• MDL Number: MFCD09801010
• PubChem SID: 162040742
• PubChem CID: 26370236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8478124
• LogD (pH = 7.4): 1.853256
• Log P: 1.8533258
• Molar Refractivity: 68.836 cm^3
• Polarizability: 26.382906 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%