1-(2,3-dihydro-1H-inden-5-ylmethyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 246067
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: N1(Cc2cc3c(cc2)CCC3)CC(CC1)O.Cl
• Canonical SMILES: OC1CCN(C1)Cc1ccc2c(c1)CCC2.Cl
• InChI: InChI=1S/C14H19NO.ClH/c16-14-6-7-15(10-14)9-11-4-5-12-2-1-3-13(12)8-11;/h4-5,8,14,16H,1-3,6-7,9-10H2;1H
• InChIKey: MRUYHRKVTNKMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-ylmethyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-ylmethyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 1-(2,3-dihydro-1H-inden-5-ylmethyl)pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD23144211
• PubChem SID: 164301977
• PubChem CID: 71757870

CALCULATED PROPERTIES

• Acid pKa: 14.846692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9058907
• LogD (pH = 7.4): 0.76999557
• Log P: 2.180428
• Molar Refractivity: 66.3408 cm^3
• Polarizability: 25.60204 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%