1-(2,4-dichlorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 113579
• Molecular Formular: C13H12Cl2N2
• Molecular Mass: 267.15378
• Monoisotopic Mass: 266.03775375
• SMILES: c12C(c3c(cc(cc3)Cl)Cl)NCCn1ccc2
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1NCCn2c1ccc2
• InChI: InChI=1S/C13H12Cl2N2/c14-9-3-4-10(11(15)8-9)13-12-2-1-6-17(12)7-5-16-13/h1-4,6,8,13,16H,5,7H2
• InChIKey: OHUMLXDWPLXLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-{a}]pyrazine

Database IDs

• MDL Number: MFCD04440686
• PubChem SID: 162098763
• PubChem CID: 5189353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2702217
• LogD (pH = 7.4): 3.4809306
• Log P: 3.5759606
• Molar Refractivity: 70.7624 cm^3
• Polarizability: 27.601475 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.749

Product Information

• Purity: 95+%