2-(pyrrolidin-3-yl)pyrimidine trihydrochloride

• ChemBase ID: 76321
• Molecular Formular: C8H14Cl3N3
• Molecular Mass: 258.57586
• Monoisotopic Mass: 257.0253305
• SMILES: n1c(nccc1)C1CNCC1.Cl.Cl.Cl
• Canonical SMILES: C1NCC(C1)c1ncccn1.Cl.Cl.Cl
• InChI: InChI=1S/C8H11N3.3ClH/c1-3-10-8(11-4-1)7-2-5-9-6-7;;;/h1,3-4,7,9H,2,5-6H2;3*1H
• InChIKey: OGCIKBDGSQWKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)pyrimidine trihydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)pyrimidine trihydrochloride
• Synonyms: 2-pyrrolidin-3-yl-pyrimidine trihydrochloride

Database IDs

• MDL Number: MFCD03840081
• PubChem SID: 162041227
• PubChem CID: 44118724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0594687
• LogD (pH = 7.4): -2.5399528
• Log P: 0.29665276
• Molar Refractivity: 43.0233 cm^3
• Polarizability: 16.62264 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true