5-bromo-2-[1-(propan-2-yl)pyrrolidin-2-yl]pyridine dihydrochloride

• ChemBase ID: 63060
• Molecular Formular: C12H19BrCl2N2
• Molecular Mass: 342.10266
• Monoisotopic Mass: 340.01086598
• SMILES: N1(C(c2ncc(cc2)Br)CCC1)C(C)C.Cl.Cl
• Canonical SMILES: Brc1ccc(nc1)C1CCCN1C(C)C.Cl.Cl
• InChI: InChI=1S/C12H17BrN2.2ClH/c1-9(2)15-7-3-4-12(15)11-6-5-10(13)8-14-11;;/h5-6,8-9,12H,3-4,7H2,1-2H3;2*1H
• InChIKey: UOCXESFWPASMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[1-(propan-2-yl)pyrrolidin-2-yl]pyridine dihydrochloride
• IUPAC Traditional name: 5-bromo-2-(1-isopropylpyrrolidin-2-yl)pyridine dihydrochloride
• Synonyms: 5-Bromo-2-(1-isopropyl-pyrrolidin-2-yl)-pyridine dihydrochloride

Database IDs

• MDL Number: MFCD21606282
• PubChem SID: 162028799
• PubChem CID: 71299006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.620738
• LogD (pH = 7.4): 2.8412368
• Log P: 2.9383314
• Molar Refractivity: 65.9981 cm^3
• Polarizability: 25.829409 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false