4-chloro-6-[2-(piperidin-4-yl)ethoxy]pyrimidine hydrochloride

• ChemBase ID: 46811
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: n1c(cc(nc1)OCCC1CCNCC1)Cl.Cl
• Canonical SMILES: Clc1ncnc(c1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C11H16ClN3O.ClH/c12-10-7-11(15-8-14-10)16-6-3-9-1-4-13-5-2-9;/h7-9,13H,1-6H2;1H
• InChIKey: RGPDDJFSGRDXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[2-(piperidin-4-yl)ethoxy]pyrimidine hydrochloride
• IUPAC Traditional name: 4-chloro-6-[2-(piperidin-4-yl)ethoxy]pyrimidine hydrochloride
• Synonyms: 6-Chloro-4-pyrimidinyl 2-(4-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560698
• PubChem SID: 162051574
• PubChem CID: 56830575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4498756
• LogD (pH = 7.4): -0.9934784
• Log P: 1.7817174
• Molar Refractivity: 65.0175 cm^3
• Polarizability: 24.864721 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false