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

• ChemBase ID: 113577
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c12n(ccc2)CCNC1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1NCCn2c1ccc2
• InChI: InChI=1S/C13H13ClN2/c14-11-5-3-10(4-6-11)13-12-2-1-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2
• InChIKey: ZTJBTXDWTBNNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(4-chlorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(4-Chloro-phenyl)-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 112758-91-5
• MDL Number: MFCD01605570
• PubChem SID: 162098435
• PubChem CID: 578665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9542204
• LogD (pH = 7.4): 2.5954845
• Log P: 2.971916
• Molar Refractivity: 65.9576 cm^3
• Polarizability: 25.724302 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.122

Product Information

• Purity: 95+%