1,3-bis[1-(2H3)methyl-1H-pyrrol-2-yl]propan-2-ol

• ChemBase ID: 171411
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1cc(n(c1)C)CC(Cc1cccn1C)O
• Canonical SMILES: OC(Cc1cccn1C)Cc1cccn1C
• InChI: InChI=1S/C13H18N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h3-8,13,16H,9-10H2,1-2H3
• InChIKey: DHTGHBBVDGTZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[1-(^2H₃)methyl-1H-pyrrol-2-yl]propan-2-ol
• IUPAC Traditional name: 1,3-bis[1-(^2H₃)methylpyrrol-2-yl]propan-2-ol
• Synonyms: 2,2'-(2-Hydroxytrimethylene)bis[1-methyl-dihydropyrrole]-d6

Database IDs

• PubChem SID: 164227321
• PubChem CID: 71749397

CALCULATED PROPERTIES

• Acid pKa: 15.131857
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5571783
• LogD (pH = 7.4): 1.5571783
• Log P: 1.5571783
• Molar Refractivity: 65.9535 cm^3
• Polarizability: 25.008646 Å^3
• Polar Surface Area: 30.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Brown Oil

DETAILS

Toronto Research Chemicals - H972532

Intermediate in the preparation of Cuscohygrine (C845002) and its derivatives.