4-{5H,6H,7H-pyrrolo[1,2-a]imidazol-2-yl}aniline

• ChemBase ID: 254075
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(cn2c1CCC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1cn2c(n1)CCC2
• InChI: InChI=1S/C12H13N3/c13-10-5-3-9(4-6-10)11-8-15-7-1-2-12(15)14-11/h3-6,8H,1-2,7,13H2
• InChIKey: HXHKKYGWCHNBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-pyrrolo[1,2-a]imidazol-2-yl}aniline
• IUPAC Traditional name: 4-{5H,6H,7H-pyrrolo[1,2-a]imidazol-2-yl}aniline
• Synonyms: 4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD09413274
• PubChem SID: 164309985
• PubChem CID: 25323872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9251778
• LogD (pH = 7.4): 1.6082491
• Log P: 1.6326693
• Molar Refractivity: 60.7101 cm^3
• Polarizability: 23.90298 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%