benzyl 4-(pyrrolidin-3-yloxy)benzoate hydrochloride

• ChemBase ID: 47325
• Molecular Formular: C18H20ClNO3
• Molecular Mass: 333.8093
• Monoisotopic Mass: 333.11317119
• SMILES: C(=O)(c1ccc(OC2CCNC2)cc1)OCc1ccccc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OC1CNCC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H19NO3.ClH/c20-18(21-13-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-17-10-11-19-12-17;/h1-9,17,19H,10-13H2;1H
• InChIKey: ACGHNNUCKURNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(pyrrolidin-3-yloxy)benzoate hydrochloride
• IUPAC Traditional name: benzyl 4-(pyrrolidin-3-yloxy)benzoate hydrochloride
• Synonyms: Benzyl 4-(3-pyrrolidinyloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13561192
• PubChem SID: 162052088
• PubChem CID: 56831178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.102114074
• LogD (pH = 7.4): 0.40804273
• Log P: 3.1273232
• Molar Refractivity: 84.4501 cm^3
• Polarizability: 33.177074 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false