1,7-dimethyl heptanedicarboximidate

• ChemBase ID: 127080
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: COC(=N)CCCCCC(=N)OC
• Canonical SMILES: COC(=N)CCCCCC(=N)OC
• InChI: InChI=1S/C9H18N2O2/c1-12-8(10)6-4-3-5-7-9(11)13-2/h10-11H,3-7H2,1-2H3
• InChIKey: LRPQMNYCTSPGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl heptanedicarboximidate
• IUPAC Traditional name: dimethyl pimelimidate
• Synonyms: Pimelimidic acid dimethyl ester dihydrochloride; dimethyl heptane-1,7-diimidate dihydrochloride; Dimethyl pimelimidate

Database IDs

• CAS Number: 36875-25-9
• PubChem SID: 162221403
• PubChem CID: 65403
• Chemspider ID: 16742681
• Wikipedia Title: Dimethyl_pimelimidate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.97194
• LogD (pH = 7.4): 0.88480526
• Log P: 1.1862009
• Molar Refractivity: 72.36 cm^3
• Polarizability: 20.154074 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble (dihydrochloride) in water
• Apperance: White crystalline powder (dihydrochloride)
• Melting Point: 122°C (dihydrochloride)
• Flash Point: Not determined

Safety Information

• NFPA704:
  

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