2-[4-(pyrrolidin-1-yl)pyrimidin-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 815502
• Molecular Formular: C10H18Cl2N4
• Molecular Mass: 265.18272
• Monoisotopic Mass: 264.09085196
• SMILES: Cl.Cl.C(Cc1nc(ccn1)N1CCCC1)N
• Canonical SMILES: NCCc1nccc(n1)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C10H16N4.2ClH/c11-5-3-9-12-6-4-10(13-9)14-7-1-2-8-14;;/h4,6H,1-3,5,7-8,11H2;2*1H
• InChIKey: BOERCUVNUXHKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrrolidin-1-yl)pyrimidin-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[4-(pyrrolidin-1-yl)pyrimidin-2-yl]ethanamine dihydrochloride
• Synonyms: 2-(4-(pyrrolidin-1-yl)pyrimidin-2-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 1196145-83-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.133151
• LogD (pH = 7.4): -0.9512303
• Log P: 1.0398628
• Molar Refractivity: 57.6889 cm^3
• Polarizability: 21.441256 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%