4-chloro-6-(piperidin-3-yloxy)pyrimidine hydrochloride

• ChemBase ID: 47386
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: c1(ncnc(c1)Cl)OC1CNCCC1.Cl
• Canonical SMILES: Clc1ncnc(c1)OC1CCCNC1.Cl
• InChI: InChI=1S/C9H12ClN3O.ClH/c10-8-4-9(13-6-12-8)14-7-2-1-3-11-5-7;/h4,6-7,11H,1-3,5H2;1H
• InChIKey: OXVRARGISVNLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-3-yloxy)pyrimidine hydrochloride
• IUPAC Traditional name: 4-chloro-6-(piperidin-3-yloxy)pyrimidine hydrochloride
• Synonyms: 6-Chloro-4-pyrimidinyl 3-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD09607627
• PubChem SID: 162052149
• PubChem CID: 45787109

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7334893
• LogD (pH = 7.4): -0.51678467
• Log P: 1.4119047
• Molar Refractivity: 55.3007 cm^3
• Polarizability: 21.199436 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false