[2-(4-chlorophenyl)indolizin-3-yl]methanamine

• ChemBase ID: 118048
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: n12c(c(cc1cccc2)c1ccc(cc1)Cl)CN
• Canonical SMILES: NCc1c(cc2n1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClN2/c16-12-6-4-11(5-7-12)14-9-13-3-1-2-8-18(13)15(14)10-17/h1-9H,10,17H2
• InChIKey: IKKDIGSCBJEHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)indolizin-3-yl]methanamine
• IUPAC Traditional name: [2-(4-chlorophenyl)indolizin-3-yl]methanamine
• Synonyms: {[2-(4-chlorophenyl)indolizin-3-yl]methyl}amine

Database IDs

• MDL Number: MFCD11904880
• PubChem SID: 162089777
• PubChem CID: 45496732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.053343497
• LogD (pH = 7.4): 1.0595937
• Log P: 2.9067993
• Molar Refractivity: 76.4326 cm^3
• Polarizability: 31.116295 Å^3
• Polar Surface Area: 30.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.684

Product Information

• Purity: 95+%