3-[2-(dimethylamino)ethyl]-1-phenylurea

• ChemBase ID: 135734
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: CN(C)CCNC(=O)Nc1ccccc1
• Canonical SMILES: CN(CCNC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C11H17N3O/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,12,13,15)
• InChIKey: ZXMKJJBVCQPHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-1-phenylurea
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-1-phenylurea
• Synonyms: 1-(2-Dimethylaminoethyl)-3-phenylurea; 1-(2-二甲氨基乙基)-3-苯基脲

Database IDs

• CAS Number: 14569-77-8
• MDL Number: MFCD03015221
• Beilstein Number: 2839662
• PubChem SID: 162230007
• PubChem CID: 1526581

CALCULATED PROPERTIES

• Acid pKa: 13.582045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.766894
• LogD (pH = 7.4): -0.018062396
• Log P: 1.1197312
• Molar Refractivity: 62.5135 cm^3
• Polarizability: 23.392866 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (HPLC); 99%
• Compostion: carbon, 62.8-64.7%
• Empirical Formula (Hill Notation): C11H17N3O