2-(piperidin-3-ylmethyl)pyrimidine hydrochloride

• ChemBase ID: 63066
• Molecular Formular: C10H16ClN3
• Molecular Mass: 213.70714
• Monoisotopic Mass: 213.10327521
• SMILES: c1(ncccn1)CC1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)Cc1ncccn1.Cl
• InChI: InChI=1S/C10H15N3.ClH/c1-3-9(8-11-4-1)7-10-12-5-2-6-13-10;/h2,5-6,9,11H,1,3-4,7-8H2;1H
• InChIKey: DSZUUEJAQBKRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-ylmethyl)pyrimidine hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-ylmethyl)pyrimidine hydrochloride
• Synonyms: 2-Piperidin-3-ylmethyl-pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD21606285
• PubChem SID: 162028805
• PubChem CID: 71299008

CALCULATED PROPERTIES

• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5053353
• LogD (pH = 7.4): -1.731309
• Log P: 0.8354306
• Molar Refractivity: 52.2764 cm^3
• Polarizability: 20.309462 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false