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[ CAS No. 1068-57-1 ] {[proInfo.proName]}

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Chemical Structure| 1068-57-1
Chemical Structure| 1068-57-1
Structure of 1068-57-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1068-57-1 ]

CAS No. :1068-57-1 MDL No. :MFCD00007610
Formula : C2H6N2O Boiling Point : -
Linear Structure Formula :H2NN(H)C(CH3)O InChI Key :OFLXLNCGODUUOT-UHFFFAOYSA-N
M.W : 74.08 Pubchem ID :14039
Synonyms :

Calculated chemistry of [ 1068-57-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 17.44
TPSA : 55.12 ?2

Pharmacokinetics

GI absorption : High
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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.56
Log Po/w (XLOGP3) : -1.58
Log Po/w (WLOGP) : -1.0
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -1.22
Consensus Log Po/w : -0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.76
Solubility : 428.0 mg/ml ; 5.78 mol/l
Class : Highly soluble
Log S (Ali) : 0.93
Solubility : 632.0 mg/ml ; 8.53 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.23
Solubility : 124.0 mg/ml ; 1.68 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 1068-57-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P264-P270-P280-P301+P310+P330-P302+P352-P305+P351+P338-P308+P313-P332+P313-P337+P313-P405-P501 UN#:2811
Hazard Statements:H301-H315-H319-H341-H351 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1068-57-1 ]

* 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 [ 1068-57-1 ]

[ 1068-57-1 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 60-35-5 ]
  • [ 1068-57-1 ]
  • [ 7343-34-2 ]
  • 2
  • [ 90-63-1 ]
  • [ 1068-57-1 ]
  • 2-hydrazino-1-phenyl-propan-1-ol [ No CAS ]
  • 3
  • [ 3034-48-8 ]
  • [ 1068-57-1 ]
  • [ 32081-10-0 ]
  • 4
  • [ 62-55-5 ]
  • [ 1068-57-1 ]
  • [ 7343-34-2 ]
  • 5
  • [ 15513-48-1 ]
  • [ 1068-57-1 ]
  • Acetic acid N'-(2,6-dimethyl-3-nitro-pyridin-4-yl)-hydrazide; hydrochloride [ No CAS ]
  • 6
  • [ 1068-57-1 ]
  • [ 23056-35-1 ]
  • Acetic acid N'-(2-methyl-3-nitro-pyridin-4-yl)-hydrazide; hydrochloride [ No CAS ]
  • 7
  • [ 3616-56-6 ]
  • [ 1068-57-1 ]
  • N-acetyl-N-(dimethylaminoethyl)hydrazine dihydrochloride [ No CAS ]
  • 8
  • [ 42797-18-2 ]
  • [ 1068-57-1 ]
  • [ 159451-74-8 ]
  • 9
  • [ 36476-87-6 ]
  • [ 1068-57-1 ]
  • [ 1009368-02-8 ]
YieldReaction ConditionsOperation in experiment
95% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; Compound 34A. N'-acetyl-l-benzhydrylazetidine-S-carbohydrazidev y Ph HN-NH v Phλ[00217] To a solution of l-benzhydrylazetidine-3-carboxylic acid (2.097 g, 7.845 mmol) and acetohydrazine (0.967 g, 11.767 mmol) in DMF (40 mL) was added HOBt (1.59 g, 11.767 mmol) and EDAC (2.255 g, 11.767 mmol), followed by /-Pr2NEt (2.1 mL, 11.767 mmol). The mixture was stirred at room temperature overnight. Solvent was removed and the residue was purified via Prep HPLC to provide compound 34A as white solid (2.4 g, 95% yield). LC/MS (m/z) = 324 (M+H)+. 1H NMR (400 MHz, CDCl3) δ ppm 7.48 (d, J=7.1 Hz, 4 H), 7.28 - 7.42 (m, 6 H), 5.40 (s, 1 H), 4.30 (br. s., 2 H), 3.84 - 4.10 (m, 3 H), 1.84 - 2.07 (m, rotomer, 3 H).
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 3h; To 1 -benzhydrylazetidine-3-carboxyl ic acid (prepared according to patent US2008/2 14815Al, page 73 exampe 83) in DCM (10 mL) was added acetohydrazide (commerciallyavailable) and triethylamine (2.321 mL, 16.65 mmol) followed by T3P 50% in DMF (2.92 mL, 5.00 mmol) dropwise and the mixture was stirred at room temperature for 2 h. T3P (50% in DMF) (2.92 mL, 5.00 mmol), was added and the mixture was stirred for a further 1 h. The resulting mixture was partitioned between EtOAc and water and the aqueous layer wasremoved. The organic layer was washed with saturated sodium bicarbonate solution, water, brine and dried using a phase separating column. The solvent was removed under reduced pressure. Purification of the crude product by chromatography on silica using a gradient from 0 - 100% EtOAc in iso-hexane followed by methanol in EtOAc (10%) afforded the title compound as a yellow oil that solidified. The crude product was used in the next step withoutfurther purification.
  • 10
  • [ 56-81-5 ]
  • [ 20845-34-5 ]
  • [ 39986-37-3 ]
  • [ 2786-22-3 ]
  • 3,5-dihydroxycyclohexanamine [ No CAS ]
  • [ 75-07-0 ]
  • [ 64-19-7 ]
  • [ 3332-08-9 ]
  • [ 802294-64-0 ]
  • [ 1068-57-1 ]
  • [ 107-18-6 ]
  • [ 116-09-6 ]
  • [ 107-02-8 ]
  • [ 17167-73-6 ]
  • [ 68078-09-1 ]
  • 11
  • [ 22929-52-8 ]
  • [ 67-56-1 ]
  • [ 1068-57-1 ]
  • 3-methoxy-3-methyl-4,7-dioxa-1,2-diazaspiro[4.4]non-1-ene [ No CAS ]
  • 12
  • [ 67-56-1 ]
  • [ 116247-92-8 ]
  • [ 1068-57-1 ]
  • 3-methoxy-3-methyl-8-(pyrimidin-2-yl)-4-oxa-1,2,8-triazaspiro[4.5]dec-1-ene [ No CAS ]
  • 13
  • [ 1068-57-1 ]
  • [ 3543-75-7 ]
  • C18H25Cl2N5O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
66.1% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-hydroxysulfosuccinimide sodium salt; In water; at 20℃; for 12.5h; Accurately weigh 1.97g (5mmol) of <strong>[3543-75-7]<strong>[3543-75-7]bendamustine</strong> hydrochloride</strong> dissolved in 5mL of deionized water.95.8 mg of 1-ethyl-(3-dimethylaminopropyl)carbodiimide hydrochloride (0.5 mmol) was addedAnd 65.1 mg of N-hydroxysulfosuccinimide sodium salt (0.3 mmol) were stirred for 30 min in order to activate the carboxyl group.0.60 mg (8 mmol) of acetohydrazine was accurately weighed and slowly added to the above solution under stirring, and reacted at room temperature for 12 hours.The solvent was removed by rotary evaporation and the product was purified by chromatography.Drying in vacuo gave 1.37 g of a white solid, yield 66.1%.
  • 14
  • [ 18871-66-4 ]
  • [ 1068-57-1 ]
  • [ 145901-11-7 ]
  • 6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
A mixture of lH-pyrrolo[2,3-b]pyridin-6-amine (2 g, 15.02 mmol, 1 eq), l, l-dimethoxy-N,N- dimethyl-ethanamine (18.22 g, 136.80 mmol, 20.00 mL, 9.11 eq) was stirred at 130 C for 1 h. The mixture was cooled to 0 C, cone. HC1 (4 mL) was added dropwise, followed by acetohydrazide (6.68 g, 90.12 mmol, 6 eq) and the resulting mixture was stirred at 0 C for 30 min. Then, the temperature was raised to 130 C and the solution was stirred for another 2 h. The resulting solution was concentrated. The residue was purified by column chromatography (SiCK DCM/MeOH = 70/1 to 7/1) to afford the title compound (10.5 g, crude, HC1) as a yellow oil. (Note: The reaction was combined with another reaction in 200 mg scale for work up)
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