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

• ChemBase ID: 253719
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n12c(ccc1Cl)C(NCC2)C
• Canonical SMILES: CC1NCCn2c1ccc2Cl
• InChI: InChI=1S/C8H11ClN2/c1-6-7-2-3-8(9)11(7)5-4-10-6/h2-3,6,10H,4-5H2,1H3
• InChIKey: XXVWOUMHIVZHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702173
• PubChem SID: 164309629
• PubChem CID: 16227989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2563831
• LogD (pH = 7.4): 0.47412196
• Log P: 1.3192613
• Molar Refractivity: 46.0947 cm^3
• Polarizability: 17.99819 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%