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

• ChemBase ID: 145865
• Molecular Formular: C25H32N6O5
• Molecular Mass: 496.55878
• Monoisotopic Mass: 496.24341815
• SMILES: CCC(=O)O.CCC(=O)O.c1cc(cc(c1)NC(=O)Nc1cccc(c1)C1=NCCN1)C1=NCCN1
• Canonical SMILES: O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1.CCC(=O)O.CCC(=O)O
• InChI: InChI=1S/C19H20N6O.2C3H6O2/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;2*1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*2H2,1H3,(H,4,5)
• InChIKey: AFGQXWSHYUHHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; bis(propanoic acid)
• IUPAC Traditional name: imidocarb; bis(propanoic acid)
• Synonyms: N,N′-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dipropanoate; N,N′-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dipropanoate; Imidocarb dipropionate; N,N′-双[3-(4,5-二氢-1H-咪唑-2-基)苯基]脲二丙酸盐; N,N′-双[3-(4,5-二氢-1H-咪唑-2-基)苯基]脲二丙酸盐; 咪多卡二丙酸盐

Database IDs

• CAS Number: 55750-06-6
• EC Number: 259-791-8
• MDL Number: MFCD00013161
• PubChem SID: 162240066; 24852823; 24860226
• PubChem CID: 9983292

CALCULATED PROPERTIES

• 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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 °C (dec.)(lit.)

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: 99%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C25H32N6O5

DETAILS

Sigma Aldrich - 214108

Packaging
10 g in glass bottle

Sigma Aldrich - 33441

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC