(piperidin-4-ylmethyl)urea dihydrochloride

• ChemBase ID: 263116
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: C(=O)(NCC1CCNCC1)N.Cl.Cl
• Canonical SMILES: NC(=O)NCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c8-7(11)10-5-6-1-3-9-4-2-6;;/h6,9H,1-5H2,(H3,8,10,11);2*1H
• InChIKey: XSRDRCNMKANIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-4-ylmethyl)urea dihydrochloride
• IUPAC Traditional name: piperidin-4-ylmethylurea dihydrochloride
• Synonyms: (piperidin-4-ylmethyl)urea dihydrochloride

Database IDs

• MDL Number: MFCD13195975
• PubChem SID: 164319026
• PubChem CID: 45792244

CALCULATED PROPERTIES

• Acid pKa: 15.716302
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.257065
• LogD (pH = 7.4): -3.589413
• Log P: -1.0357989
• Molar Refractivity: 43.0137 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): -1.073

Product Information

• Purity: 95%