(piperidin-2-ylmethyl)urea hydrochloride

• ChemBase ID: 267101
• Molecular Formular: C7H16ClN3O
• Molecular Mass: 193.67444
• Monoisotopic Mass: 193.09818983
• SMILES: C(=O)(NCC1NCCCC1)N.Cl
• Canonical SMILES: NC(=O)NCC1CCCCN1.Cl
• InChI: InChI=1S/C7H15N3O.ClH/c8-7(11)10-5-6-3-1-2-4-9-6;/h6,9H,1-5H2,(H3,8,10,11);1H
• InChIKey: FJWMXZSCAOXHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-2-ylmethyl)urea hydrochloride
• IUPAC Traditional name: piperidin-2-ylmethylurea hydrochloride
• Synonyms: (piperidin-2-ylmethyl)urea hydrochloride

Database IDs

• MDL Number: MFCD16547536
• PubChem SID: 164323011
• PubChem CID: 47002935

CALCULATED PROPERTIES

• Acid pKa: 15.678455
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.7818956
• LogD (pH = 7.4): -2.7731867
• Log P: -0.594428
• Molar Refractivity: 42.5759 cm^3
• Polarizability: 16.778328 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.165

Product Information

• Purity: 95%