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

• ChemBase ID: 47388
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: n1c(cc(nc1)Cl)OCC1CNCCC1.Cl
• Canonical SMILES: Clc1ncnc(c1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C10H14ClN3O.ClH/c11-9-4-10(14-7-13-9)15-6-8-2-1-3-12-5-8;/h4,7-8,12H,1-3,5-6H2;1H
• InChIKey: ISUWNGVCLFKSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-3-ylmethoxy)pyrimidine hydrochloride
• IUPAC Traditional name: 4-chloro-6-(piperidin-3-ylmethoxy)pyrimidine hydrochloride
• Synonyms: 4-Chloro-6-(3-piperidinylmethoxy)pyrimidine hydrochloride

Database IDs

• CAS Number: 1185309-95-8
• MDL Number: MFCD09607628
• PubChem SID: 162052151
• PubChem CID: 45787111

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7652333
• LogD (pH = 7.4): -1.1076065
• Log P: 1.4566592
• Molar Refractivity: 60.2407 cm^3
• Polarizability: 23.03116 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false