4-(pyrrolidin-3-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62333
• Molecular Formular: C8H14Cl2N4
• Molecular Mass: 237.12956
• Monoisotopic Mass: 236.05955183
• SMILES: n1c(nccc1C1CNCC1)N.Cl.Cl
• Canonical SMILES: Nc1nccc(n1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C8H12N4.2ClH/c9-8-11-4-2-7(12-8)6-1-3-10-5-6;;/h2,4,6,10H,1,3,5H2,(H2,9,11,12);2*1H
• InChIKey: ZSNNDOFLTZTALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-3-yl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-3-yl)pyrimidin-2-amine dihydrochloride
• Synonyms: 4-Pyrrolidin-3-yl-pyrimidin-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD21605923
• PubChem SID: 162028072
• PubChem CID: 71298673

CALCULATED PROPERTIES

• Acid pKa: 16.729408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.399533
• LogD (pH = 7.4): -3.0861514
• Log P: -0.15411763
• Molar Refractivity: 47.6368 cm^3
• Polarizability: 17.763409 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false