2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine dihydrochloride

• ChemBase ID: 266032
• Molecular Formular: C11H19Cl2N3O
• Molecular Mass: 280.19406
• Monoisotopic Mass: 279.0905176
• SMILES: n1c(C2CNCCC2)ccnc1COC.Cl.Cl
• Canonical SMILES: COCc1nccc(n1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-15-8-11-13-6-4-10(14-11)9-3-2-5-12-7-9;;/h4,6,9,12H,2-3,5,7-8H2,1H3;2*1H
• InChIKey: WXDFORHJKCPOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine dihydrochloride
• Synonyms: 2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD15209573
• PubChem SID: 164321942
• PubChem CID: 47002568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6131828
• LogD (pH = 7.4): -1.5238814
• Log P: 0.68805
• Molar Refractivity: 58.6692 cm^3
• Polarizability: 22.835972 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.163

Product Information

• Purity: 95%