2-(piperidin-4-yloxy)pyrimidine

• ChemBase ID: 66373
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c1(ncccn1)OC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C9H13N3O/c1-4-11-9(12-5-1)13-8-2-6-10-7-3-8/h1,4-5,8,10H,2-3,6-7H2
• InChIKey: IAFUZCLDORRBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yloxy)pyrimidine
• IUPAC Traditional name: 2-(piperidin-4-yloxy)pyrimidine
• Synonyms: 2-(piperidin-4-yloxy)pyrimidine dihydrochloride; 2-(Piperidin-4-yloxy)pyrimidine; 2-(piperidin-4-yloxy)pyrimidine hydrochloride

Database IDs

• CAS Number: 499240-48-1
• MDL Number: MFCD09607818; MFCD05864743
• PubChem SID: 162032111
• PubChem CID: 3836732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9927878
• LogD (pH = 7.4): -2.1483285
• Log P: 0.2146084
• Molar Refractivity: 49.2879 cm^3
• Polarizability: 19.23169 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.115

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl; HCl