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Chemical Structure| 1068-57-1 Chemical Structure| 1068-57-1

Structure of 1068-57-1

Chemical Structure| 1068-57-1

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CAS No.: 1068-57-1

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Product Details of [ 1068-57-1 ]

CAS No. :1068-57-1
Formula : C2H6N2O
M.W : 74.08
SMILES Code : CC(NN)=O
MDL No. :MFCD00007610
InChI Key :OFLXLNCGODUUOT-UHFFFAOYSA-N
Pubchem ID :14039

Safety of [ 1068-57-1 ]

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

Computational Chemistry of [ 1068-57-1 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

55.12 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.56
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-1.58
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-1.0
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.96
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.22
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.84

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

0.76
Solubility 428.0 mg/ml ; 5.78 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

0.93
Solubility 632.0 mg/ml ; 8.53 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.23
Solubility 124.0 mg/ml ; 1.68 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.87 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

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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