1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carbonitrile hydrochloride

• ChemBase ID: 255325
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n12c(ccc1C#N)C(NCC2)C.Cl
• Canonical SMILES: N#Cc1ccc2n1CCNC2C.Cl
• InChI: InChI=1S/C9H11N3.ClH/c1-7-9-3-2-8(6-10)12(9)5-4-11-7;/h2-3,7,11H,4-5H2,1H3;1H
• InChIKey: GUJIWPSHUHZTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carbonitrile hydrochloride
• IUPAC Traditional name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carbonitrile hydrochloride
• Synonyms: 1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD11099402
• PubChem SID: 164311235
• PubChem CID: 43810569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7577922
• LogD (pH = 7.4): -0.024444811
• Log P: 0.77630335
• Molar Refractivity: 46.8879 cm^3
• Polarizability: 17.947527 Å^3
• Polar Surface Area: 40.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%