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

• ChemBase ID: 246732
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C1(=CCNC1)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)C1=CCNC1.Cl
• InChI: InChI=1S/C11H13NO.ClH/c1-13-11-4-2-3-9(7-11)10-5-6-12-8-10;/h2-5,7,12H,6,8H2,1H3;1H
• InChIKey: HKQBCFQRQYTBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302642
• PubChem CID: 71758062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7056441
• LogD (pH = 7.4): -1.1354294
• Log P: 1.5210396
• Molar Refractivity: 53.8832 cm^3
• Polarizability: 20.862253 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%