2,5-dimethyl-1-propyl-1H-pyrrole

• ChemBase ID: 232623
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: n1(c(ccc1C)C)CCC
• Canonical SMILES: CCCn1c(C)ccc1C
• InChI: InChI=1S/C9H15N/c1-4-7-10-8(2)5-6-9(10)3/h5-6H,4,7H2,1-3H3
• InChIKey: CXSJSHHYPARDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-propyl-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-propylpyrrole
• Synonyms: 2,5-dimethyl-1-propyl-1H-pyrrole

Database IDs

• CAS Number: 20282-39-7
• MDL Number: MFCD04618252
• PubChem SID: 164288533
• PubChem CID: 527547

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.555259
• LogD (pH = 7.4): 2.555259
• Log P: 2.555259
• Molar Refractivity: 45.2855 cm^3
• Polarizability: 17.029806 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%