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

• ChemBase ID: 113581
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c12C(c3sccc3)NCCn1ccc2
• Canonical SMILES: c1csc(c1)C1NCCn2c1ccc2
• InChI: InChI=1S/C11H12N2S/c1-3-9-11(10-4-2-8-14-10)12-5-7-13(9)6-1/h1-4,6,8,11-12H,5,7H2
• InChIKey: CRSCKXXHDMRBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(thiophen-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(2-Thienyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 865546-35-6
• MDL Number: MFCD04440692
• PubChem SID: 162098571
• PubChem CID: 2770917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54391587
• LogD (pH = 7.4): 2.051508
• Log P: 2.2807527
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.513744 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.71

Product Information

• Purity: 95+%