1-ethyl-3-(5-hydroxypentyl)urea

• ChemBase ID: 51205
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C(=O)(NCC)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)NCC
• InChI: InChI=1S/C8H18N2O2/c1-2-9-8(12)10-6-4-3-5-7-11/h11H,2-7H2,1H3,(H2,9,10,12)
• InChIKey: NOPCFVBPJQIXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(5-hydroxypentyl)urea
• IUPAC Traditional name: 1-ethyl-3-(5-hydroxypentyl)urea
• Synonyms: 1-Ethyl-3-(5-hydroxypentyl)urea

Database IDs

• MDL Number: MFCD16090038
• PubChem SID: 162055968
• PubChem CID: 19261645

CALCULATED PROPERTIES

• Acid pKa: 15.51159
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.22788478
• LogD (pH = 7.4): -0.22788471
• Log P: -0.22788471
• Molar Refractivity: 48.0879 cm^3
• Polarizability: 18.45208 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%