1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine; oxalic acid

• ChemBase ID: 61967
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c12n(ccc1)CCNC2C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CC1NCCn2c1ccc2
• InChI: InChI=1S/C8H12N2.C2H2O4/c1-7-8-3-2-5-10(8)6-4-9-7;3-1(4)2(5)6/h2-3,5,7,9H,4,6H2,1H3;(H,3,4)(H,5,6)
• InChIKey: HGTXMSQOKIYGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine; oxalic acid
• IUPAC Traditional name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine; oxalic acid
• Synonyms: 1-Methyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine oxalic acid salt

Database IDs

• MDL Number: MFCD21605761
• PubChem SID: 162027706
• PubChem CID: 71298527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7162527
• LogD (pH = 7.4): -0.011129513
• Log P: 1.000206
• Molar Refractivity: 41.2888 cm^3
• Polarizability: 16.123169 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false