3-(2-bromo-4-methoxyphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46855
• Molecular Formular: C11H15BrClNO2
• Molecular Mass: 308.5993
• Monoisotopic Mass: 306.99746841
• SMILES: c1(c(cc(cc1)OC)Br)OC1CCNC1.Cl
• Canonical SMILES: COc1ccc(c(c1)Br)OC1CNCC1.Cl
• InChI: InChI=1S/C11H14BrNO2.ClH/c1-14-8-2-3-11(10(12)6-8)15-9-4-5-13-7-9;/h2-3,6,9,13H,4-5,7H2,1H3;1H
• InChIKey: QKBDJHUBEAWSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-methoxyphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-methoxyphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Bromo-4-methoxyphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560742
• PubChem SID: 162051618
• PubChem CID: 56830640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2194571
• LogD (pH = 7.4): -0.72058845
• Log P: 2.0104544
• Molar Refractivity: 61.8982 cm^3
• Polarizability: 24.489616 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false