3-(2,3-dihydro-1H-inden-5-yloxy)pyrrolidine hydrochloride

• ChemBase ID: 21087
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c12cc(OC3CCNC3)ccc1CCC2.Cl
• Canonical SMILES: C1NCC(C1)Oc1ccc2c(c1)CCC2.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-2-10-4-5-12(8-11(10)3-1)15-13-6-7-14-9-13;/h4-5,8,13-14H,1-3,6-7,9H2;1H
• InChIKey: VAXYQHPZWPJXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-5-yloxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-5-yloxy)pyrrolidine hydrochloride
• Synonyms: 2,3-Dihydro-1H-inden-5-yl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD09879245
• PubChem SID: 160984394
• PubChem CID: 45075527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8237605
• LogD (pH = 7.4): -0.3473776
• Log P: 2.4070585
• Molar Refractivity: 60.6934 cm^3
• Polarizability: 23.818256 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false