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

• ChemBase ID: 113583
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c12n(ccc2)CCNC1c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1NCCn2c1ccc2
• InChI: InChI=1S/C12H13N3/c1-3-10(9-13-5-1)12-11-4-2-7-15(11)8-6-14-12/h1-5,7,9,12,14H,6,8H2
• InChIKey: KXMZMHQFHLBPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 865546-36-7
• MDL Number: MFCD04440694
• PubChem SID: 162098028
• PubChem CID: 2770919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59331983
• LogD (pH = 7.4): 0.91848123
• Log P: 1.1501988
• Molar Refractivity: 58.9959 cm^3
• Polarizability: 22.974548 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.297

Product Information

• Purity: 90%