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[ CAS No. 110-70-3 ] {[proInfo.proName]}

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Chemical Structure| 110-70-3
Chemical Structure| 110-70-3
Structure of 110-70-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110-70-3 ]

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Product Details of [ 110-70-3 ]

CAS No. :110-70-3 MDL No. :MFCD00008290
Formula : C4H12N2 Boiling Point : -
Linear Structure Formula :NH(CH3)(CH2)2NHCH3 InChI Key :KVKFRMCSXWQSNT-UHFFFAOYSA-N
M.W : 88.15 Pubchem ID :8070
Synonyms :

Calculated chemistry of [ 110-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 26.95
TPSA : 24.06 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : -0.62
Log Po/w (WLOGP) : -0.57
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : -0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.2
Solubility : 140.0 mg/ml ; 1.59 mol/l
Class : Highly soluble
Log S (Ali) : 0.59
Solubility : 341.0 mg/ml ; 3.86 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.47
Solubility : 3.01 mg/ml ; 0.0342 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 110-70-3 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2734
Hazard Statements:H226-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 110-70-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 110-70-3 ]

[ 110-70-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 827-08-7 ]
  • [ 110-70-3 ]
  • 5,6-dibromo-7,8-difluoro-1,4-dimethyl-1,2,3,4-tetrahydro-quinoxaline [ No CAS ]
  • 6,7-dibromo-5,8-difluoro-1,4-dimethyl-1,2,3,4-tetrahydro-quinoxaline [ No CAS ]
  • 2
  • [ 120-72-9 ]
  • aq ammonia [ No CAS ]
  • [ 556-96-7 ]
  • [ 110-70-3 ]
  • [ 22445-42-7 ]
YieldReaction ConditionsOperation in experiment
15% With potassium cyanide; CuI; In dodecane; ethyl acetate; toluene; Example 216 3,5-Dimethylbenzonitrile from 5-bromo-m-xylene and Potassium Cyanide using N,N'-dimethylethylenediamine as Ligand A Schlenk tube was charged with CuI (19.5 mg, 0.102 mmol, 20 mol %), KCN (78 mg, 1.20 mmol), evacuated, backfilled with Ar. N,N'-Dimethylethylenediamine (21.5 muL, 0.202 mmol, 20 mol %), 5-bromo-m-xylene (136 muL, 1.00 mmol), and toluene (1.0 mL) were added under Ar. The Schlenk tube was sealed with a Teflon valve and the reaction mixture was stirred at 110 C. for 24 h. Dodecane (internal GC standard, 230 muL), ethyl acetate (2 mL), and 30% aq ammonia (1 mL) were added. A 0.1 mL sample of the supernatant solution was diluted with ethyl acetate (1 mL) and analyzed by GC to provide a 15% yield of 3,5-dimethylbenzonitrile.
  • 3
  • [ 34662-29-8 ]
  • [ 110-70-3 ]
  • 1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile [ No CAS ]
  • 4
  • [ 57684-71-6 ]
  • [ 110-70-3 ]
  • N,N′-bis(isoxazol-3-ylmethyl)-N,N′-dimethylethane-1,2-diamine [ No CAS ]
  • 5
  • [ 54221-96-4 ]
  • [ 110-70-3 ]
  • N,N'-bis((6-methoxypyridin-2-yl)methyl)-N,N'-dimethylethane-1,2-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
46% 6-Methoxy-pyridinecarboxaldehyde (1.382 g, 10.1 mmol) and N,N'-dimethylethane-1,2-diamine (0.296 g, 3.4 mmol) were added to a suspension of sodium triacetoxyborohydride (2.772 g, 13.1 mmol) in anhydrous 1,2-dichloroethane (80 mL). After 18 hours of stirring under a dinitrogen atmosphere, the reaction was quenched with saturated NaHCO3 (50 mL). The organic layer was isolated, and the aqueous fraction extracted with ethyl acetate (3 * 50 mL). The organic extracts were dried over anhydrous magnesium sulfate, filtered and solvent was removed under reduced pressure to yield a yellow-brown oil. The oil was dissolved in anhydrous THF (50 mL), and the solution transferred to a flask containing NaH (0.161 g, 6.72 mmol). The mixture was stirred for 24 h. Solvent was removed under reduced pressure, and the product extracted with pentane (4 * 50 mL). Removal of solvent from the extract under reduced pressure yielded an orange oil. Further purification by column chromatography using eluent gradients of ethyl acetate, ethyl acetate/methanol (95/5) and ethyl acetate/methanol/triethylamine (90/5/5; Rf = 0.60) followed by solvent removal yielded pure product L3 as a yellow oil (0.505 g, 46percent yield). 1H NMR (CDCl3, 298 K): delta 7.50 (t, J = 8.0 Hz, 2H, py), 6.96 (d, J = 7.0 Hz, 2H, py), 6.58 (d, J = 8.0 Hz, 2H, py), 3.90 (s, 6H, O-CH3), 3.62 (s, 4H, N-CH2-pyr), 2.66 (s, 4H, N-CH2), 2.32 (s, 6H, N-CH3) ppm. 13C NMR (CDCl3, 298 K): delta 163.7 (O-py), 157.2 (py), 138.8 (py), 115.7 (py), 108.5 (py), 63.8 (py-CH2-N), 55.5 (N-CH2), 53.4 (O-CH3), 41.2 (N-CH3) ppm. MS: m/z 330.1 (M+), m/z 165.0 (Me-O-pyr-CH2-N-CH3-CH2+).
  • 6
  • [ 3123-97-5 ]
  • [ 110-70-3 ]
  • 4-hydroxy-N,4-dimethyl-N-(2-(methylamino)ethyl)pentanamide [ No CAS ]
  • 7
  • [ 1709-71-3 ]
  • [ 110-70-3 ]
  • C24H40N2O10 [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 60℃; for 2h; (2) After cooling, in an ice bath, 23.1 g of N,N'-dimethylethylenediamine was added dropwise to the reaction system, and after the completion of the dropwise addition, the temperature was raised to 60 C, and the reaction was continued for 2 hours; (3) After the reaction is completed, the temperature is lowered to room temperature, and the product is washed 2-3 times with deionized water, and then washed 2-3 times with a 1 wt% aqueous NaOH solution. Finally, it is washed with deionized water to neutrality, transferred to a beaker, added with an appropriate amount of anhydrous sodium sulfate, dried for 24 hours, and filtered to obtain a methacrylate monomer for a dental restorative material
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