1,8-dimethyl octanedicarboximidate dihydrochloride

• ChemBase ID: 55364
• Molecular Formular: C10H22Cl2N2O2
• Molecular Mass: 273.19988
• Monoisotopic Mass: 272.10583331
• SMILES: C(=N)(OC)CCCCCCC(=N)OC.Cl.Cl
• Canonical SMILES: COC(=N)CCCCCCC(=N)OC.Cl.Cl
• InChI: InChI=1S/C10H20N2O2.2ClH/c1-13-9(11)7-5-3-4-6-8-10(12)14-2;;/h11-12H,3-8H2,1-2H3;2*1H
• InChIKey: ILKCDNKCNSNFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethyl octanedicarboximidate dihydrochloride
• IUPAC Traditional name: 1,8-dimethyl octanedicarboximidate dihydrochloride
• Synonyms: Dimethyl ester octanediimidic acid dihydrochloride; Dimethyl suberimidate dihydrochloride; Dimethyl octanebis(imidoate) dihydrochloride; DMS; DIMETHYL SUBERIMIDATE DIHYDROCHLORIDE; Dimethylsuberimidate dihydrochloride; 辛二亚氨酸二甲酯 二盐酸盐; 辛二亚氨酸二甲酯二盐酸盐

Database IDs

• CAS Number: 34490-86-3
• EC Number: 252-060-4
• MDL Number: MFCD00012574
• PubChem SID: 162060127; 24850817; 24886734
• PubChem CID: 118696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1352526
• LogD (pH = 7.4): 1.4315612
• Log P: 1.6307695
• Molar Refractivity: 76.961 cm^3
• Polarizability: 21.991508 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Crystalline
• Melting Point: 210-215°C; 213-214 °C(lit.); 213-214°C; 215-218 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Maoa(29253), Maob(25750)

Product Information

• Purity: ≥98.0% (AT); 98%
• Linear Formula: CH3OC(=NH)CH2(CH2)4CH2C(=NH)OCH3 · 2HCl

DETAILS

MP Biomedicals - 02150952

Dihydrochloride
Cross-linking reagent for protein structure work.

Sigma Aldrich - 179523

Packaging
5, 25 g in glass bottle
Application
Reactant involved in:
• Chemical modification of tyrosinase for coupling to produce biocatalytic enzymatic flow-through detectors1
• Cross-linker for synthesis of collagen-calcium phosphate composites2

Sigma Aldrich - 74835

Other Notes
Cross-linking reagent for the modification of proteins via amidation;3,4 Lysine specific cross-linker.5
Application
Reactant involved in:
• Chemical modification of tyrosinase for coupling to produce biocatalytic enzymatic flow-through detectors1
• Cross-linker for synthesis of collagen-calcium phosphate composites2