2-(piperidin-4-yl)pyrimidine hydrochloride

• ChemBase ID: 70472
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: c1(ncccn1)C1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)c1ncccn1.Cl
• InChI: InChI=1S/C9H13N3.ClH/c1-4-11-9(12-5-1)8-2-6-10-7-3-8;/h1,4-5,8,10H,2-3,6-7H2;1H
• InChIKey: UHKXHOSBSOOQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690261-64-4
• MDL Number: MFCD21604113
• PubChem SID: 162036188
• PubChem CID: 56965759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7574313
• LogD (pH = 7.4): -1.8545426
• Log P: 0.57095236
• Molar Refractivity: 47.7783 cm^3
• Polarizability: 18.465643 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%