1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dihydrochloride

• ChemBase ID: 798303
• Molecular Formular: C19H22Cl2N6O
• Molecular Mass: 421.32358
• Monoisotopic Mass: 420.12321471
• SMILES: Cl.Cl.N(C(=O)Nc1cc(ccc1)C1=NCCN1)c1cc(ccc1)C1=NCCN1
• Canonical SMILES: O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1.Cl.Cl
• InChI: InChI=1S/C19H20N6O.2ClH/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;;/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*1H
• InChIKey: MLRXMTYSQKIKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dihydrochloride
• IUPAC Traditional name: imidocarb dihydrochloride
• Synonyms: 1,3-bis(3-(4,5-dihydro-1h-imidazol-2-yl)phenyl)urea dihydrochloride

Database IDs

• CAS Number: 5318-76-3

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.377345
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.171677
• LogD (pH = 7.4): -1.8666677
• Log P: 1.6191132
• Molar Refractivity: 103.9726 cm^3
• Polarizability: 37.3753 Å^3
• Polar Surface Area: 89.91 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%