3-(naphthalen-1-yl)-2,5-dihydro-1H-pyrrole hydrochloride

• ChemBase ID: 246358
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: c1(C2=CCNC2)c2c(ccc1)cccc2.Cl
• Canonical SMILES: C1NCC(=C1)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C14H13N.ClH/c1-2-6-13-11(4-1)5-3-7-14(13)12-8-9-15-10-12;/h1-8,15H,9-10H2;1H
• InChIKey: UPOBZPHGKLVRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-2,5-dihydro-1H-pyrrole hydrochloride
• IUPAC Traditional name: 3-(naphthalen-1-yl)-2,5-dihydro-1H-pyrrole hydrochloride
• Synonyms: 3-(naphthalen-1-yl)-2,5-dihydro-1H-pyrrole hydrochloride

Database IDs

• MDL Number: MFCD23144293
• PubChem SID: 164302268
• PubChem CID: 71757967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5633783
• LogD (pH = 7.4): -0.106457815
• Log P: 2.6681876
• Molar Refractivity: 63.8702 cm^3
• Polarizability: 26.03708 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%