4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase ID: 113582
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c12n(ccc2)CCNC1c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1NCCn2c1ccc2
• InChI: InChI=1S/C12H13N3/c1-2-11-12(10-3-5-13-6-4-10)14-7-9-15(11)8-1/h1-6,8,12,14H,7,9H2
• InChIKey: MPRZWCUIBYQXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC Traditional name: 4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• Synonyms: 1-Pyridin-4-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 887201-29-8
• MDL Number: MFCD04440693
• PubChem SID: 162100162
• PubChem CID: 2770918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.68575805
• LogD (pH = 7.4): 0.87537384
• Log P: 1.1501988
• Molar Refractivity: 58.9959 cm^3
• Polarizability: 22.974237 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.298

Product Information

• Purity: 95+%