methyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate

• ChemBase ID: 253089
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n12c(c(c(c1CCC(=O)OC)C)C=O)cccc2
• Canonical SMILES: COC(=O)CCc1c(C)c(c2n1cccc2)C=O
• InChI: InChI=1S/C14H15NO3/c1-10-11(9-16)13-5-3-4-8-15(13)12(10)6-7-14(17)18-2/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: JORSIIZSZYLUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate
• Synonyms: methyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate

Database IDs

• MDL Number: MFCD08691348
• PubChem SID: 164308999
• PubChem CID: 16227612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8279881
• LogD (pH = 7.4): 1.8279881
• Log P: 1.8279881
• Molar Refractivity: 70.4751 cm^3
• Polarizability: 26.643847 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%