2-ethyl-4-(piperidin-3-yl)pyrimidine hydrochloride

• ChemBase ID: 263817
• Molecular Formular: C11H18ClN3
• Molecular Mass: 227.73372
• Monoisotopic Mass: 227.11892527
• SMILES: n1c(C2CNCCC2)ccnc1CC.Cl
• Canonical SMILES: CCc1nccc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C11H17N3.ClH/c1-2-11-13-7-5-10(14-11)9-4-3-6-12-8-9;/h5,7,9,12H,2-4,6,8H2,1H3;1H
• InChIKey: WOTNRYOSSRJIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-(piperidin-3-yl)pyrimidine hydrochloride
• IUPAC Traditional name: 2-ethyl-4-(piperidin-3-yl)pyrimidine hydrochloride
• Synonyms: 2-ethyl-4-(piperidin-3-yl)pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD14705585
• PubChem SID: 164319727
• PubChem CID: 47002171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7404946
• LogD (pH = 7.4): -0.67981833
• Log P: 1.5665897
• Molar Refractivity: 56.8427 cm^3
• Polarizability: 22.072762 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%