5H,6H,7H-pyrrolo[1,2-a]imidazole

• ChemBase ID: 88790
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: n1c2n(cc1)CCC2
• Canonical SMILES: C1Cn2c(C1)ncc2
• InChI: InChI=1S/C6H8N2/c1-2-6-7-3-5-8(6)4-1/h3,5H,1-2,4H2
• InChIKey: ZWETXQBHVRWLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[1,2-a]imidazole
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[1,2-a]imidazole
• Synonyms: 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole

Database IDs

• CAS Number: 59646-16-1
• MDL Number: MFCD11870771
• PubChem SID: 162075696
• PubChem CID: 10441661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.5592318
• LogD (pH = 7.4): 0.24381395
• Log P: 0.42851955
• Molar Refractivity: 31.2455 cm^3
• Polarizability: 11.776949 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon