1,6-dimethyl hexanedicarboximidate dihydrochloride

• ChemBase ID: 131587
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: COC(=N)CCCCC(=N)OC.Cl.Cl
• Canonical SMILES: COC(=N)CCCCC(=N)OC.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-11-7(9)5-3-4-6-8(10)12-2;;/h9-10H,3-6H2,1-2H3;2*1H
• InChIKey: IEUUDEWWMRQUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl hexanedicarboximidate dihydrochloride
• IUPAC Traditional name: 1,6-dimethyl hexanedicarboximidate dihydrochloride
• Synonyms: Dimethyl adipimidate dihydrochloride; 二亚胺代己二酸二甲酯 二盐酸盐

Database IDs

• CAS Number: 14620-72-5
• EC Number: 238-660-9
• MDL Number: MFCD00012573
• PubChem SID: 24857221; 162225865; 24845228
• PubChem CID: 12876176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3090556
• LogD (pH = 7.4): 0.4752975
• Log P: 0.74163216
• Molar Refractivity: 67.759 cm^3
• Polarizability: 18.318277 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (AT); 97%
• Linear Formula: CH3OC(=NH)(CH2)4C(=NH)OCH3 · 2HCl

DETAILS

Sigma Aldrich - 285625

Packaging
5 g in glass bottle

Sigma Aldrich - 02120

Other Notes
Cross-linking agent for the modification of proteins via amidation1,2,3,4