2-(5-chlorothiophen-2-yl)imidazo[2,1-a]phthalazin-6-amine

• ChemBase ID: 231550
• Molecular Formular: C14H9ClN4S
• Molecular Mass: 300.76606
• Monoisotopic Mass: 300.02364499
• SMILES: n12c(nc(c2)c2sc(cc2)Cl)c2c(c(n1)N)cccc2
• Canonical SMILES: Clc1ccc(s1)c1cn2c(n1)c1ccccc1c(n2)N
• InChI: InChI=1S/C14H9ClN4S/c15-12-6-5-11(20-12)10-7-19-14(17-10)9-4-2-1-3-8(9)13(16)18-19/h1-7H,(H2,16,18)
• InChIKey: ZJKMPHYUVJSMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)imidazo[2,1-a]phthalazin-6-amine
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)imidazo[2,1-a]phthalazin-6-amine
• Synonyms: 2-(5-Chloro-thiophen-2-yl)-imidazo[2,1-a]phthalazin-6-ylamine

Database IDs

• MDL Number: MFCD03973209
• PubChem SID: 164287460
• PubChem CID: 3859169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9857738
• LogD (pH = 7.4): 3.988214
• Log P: 3.9882452
• Molar Refractivity: 90.8565 cm^3
• Polarizability: 32.57734 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.339

Product Information

• Purity: 95%