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Structure of 1450-93-7

Chemical Structure| 1450-93-7

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Product Details of [ 1450-93-7 ]

CAS No. :1450-93-7
Formula : C6H12N6O4S
M.W : 264.26
SMILES Code : NC1=NC=CN1.NC2=NC=CN2.O=S(O)(O)=O
MDL No. :MFCD00013162
InChI Key :KUWRLKJYNASPQZ-UHFFFAOYSA-N
Pubchem ID :2734684

Safety of [ 1450-93-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 1450-93-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 6.0
Num. H-bond donors 6.0
Molar Refractivity 60.21
TPSA ?

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

192.38 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

-0.94
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

-1.95
Log Po/w (WLOGP)?

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

0.43
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.

-2.79
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

0.56
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.94

Water Solubility

Log S (ESOL):?

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

-0.69
Solubility 54.6 mg/ml ; 0.206 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.57
Solubility 7.15 mg/ml ; 0.0271 mol/l
Class?

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

Very 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

-0.76
Solubility 45.6 mg/ml ; 0.173 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

Low
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.

-9.3 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

1.0
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

1.0
Egan?

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

1.0
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

1.0 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<0.0
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)

2.13

Application In Synthesis of [ 1450-93-7 ]

* 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 [ 1450-93-7 ]

[ 1450-93-7 ] Synthesis Path-Downstream   1~41

  • 1
  • [ 2302-39-8 ]
  • [ 1450-93-7 ]
  • 4,5-dimethyl-2,2'-azoimidazole [ No CAS ]
  • 2
  • [ 107-20-0 ]
  • [ 1450-93-7 ]
  • pseudozoanthoxanthin A [ No CAS ]
  • [ 53823-11-3 ]
  • 3
  • [ 10602-37-6 ]
  • [ 1450-93-7 ]
  • [ 39567-71-0 ]
  • 4
  • [ 73673-27-5 ]
  • [ 1450-93-7 ]
  • 4,5-diethyl-2,2'-azoimidazole [ No CAS ]
  • 5
  • [ 1450-93-7 ]
  • [ 21037-73-0 ]
  • [ 85495-16-5 ]
  • 6
  • [ 30989-71-0 ]
  • [ 1450-93-7 ]
  • [ 85495-15-4 ]
  • 7
  • [ 838-57-3 ]
  • [ 1450-93-7 ]
  • [ 106263-57-4 ]
  • 8
  • [ 24363-69-7 ]
  • [ 1450-93-7 ]
  • 4,5-dipropyl-2,2'-azoimidazole [ No CAS ]
  • 9
  • [ 2033-24-1 ]
  • [ 1450-93-7 ]
  • [ 112298-42-7 ]
  • 10
  • [ 62055-46-3 ]
  • [ 1450-93-7 ]
  • [ 39567-71-0 ]
  • 11
  • [ 122-31-6 ]
  • [ 1450-93-7 ]
  • [ 274-95-3 ]
  • 12
  • [ 27835-00-3 ]
  • [ 1450-93-7 ]
  • [ 106263-58-5 ]
  • 13
  • [ 764-63-6 ]
  • [ 1450-93-7 ]
  • [ 274-95-3 ]
  • 14
  • [ 94-02-0 ]
  • [ 1450-93-7 ]
  • [ 39567-78-7 ]
  • 15
  • [ 73405-95-5 ]
  • [ 1450-93-7 ]
  • [ 85495-13-2 ]
  • 16
  • [ 73405-96-6 ]
  • [ 1450-93-7 ]
  • [ 85495-14-3 ]
  • 17
  • [ 73405-97-7 ]
  • [ 1450-93-7 ]
  • [ 85495-15-4 ]
  • 18
  • [ 106263-55-2 ]
  • [ 1450-93-7 ]
  • [ 106263-64-3 ]
  • 19
  • [ 106263-53-0 ]
  • [ 1450-93-7 ]
  • [ 106263-59-6 ]
  • 20
  • [ 106263-54-1 ]
  • [ 1450-93-7 ]
  • [ 106263-60-9 ]
  • 22
  • [ 1450-93-7 ]
  • [ 50846-98-5 ]
  • 23
  • [ 1450-93-7 ]
  • pseudozoanthoxanthin A [ No CAS ]
  • [ 53823-11-3 ]
  • 24
  • [ 1450-93-7 ]
  • [ 75-07-0 ]
  • [ 67560-22-9 ]
  • C8H12N6 [ No CAS ]
  • 25
  • [ 1450-93-7 ]
  • [ 75-07-0 ]
  • pseudozoanthoxanthin A [ No CAS ]
  • [ 53823-11-3 ]
  • 26
  • [ 1450-93-7 ]
  • [ 127-17-3 ]
  • [ 53823-11-3 ]
  • 27
  • [ 1450-93-7 ]
  • [ 121-69-7 ]
  • 2-<4,(N,N-dimethylamino)benzeneazo>imidazole [ No CAS ]
  • 28
  • [ 1450-93-7 ]
  • [ 3249-68-1 ]
  • [ 106263-63-2 ]
  • 29
  • [ 1450-93-7 ]
  • [ 2032-35-1 ]
  • [ 106538-24-3 ]
  • 30
  • [ 1450-93-7 ]
  • [ 30989-69-6 ]
  • [ 85495-13-2 ]
  • 31
  • [ 1450-93-7 ]
  • [ 91-66-7 ]
  • 2-<4,(N,N-diethylamino)benzeneazo>imidazole [ No CAS ]
  • 32
  • [ 1450-93-7 ]
  • [ 21037-62-7 ]
  • [ 85495-16-5 ]
  • 33
  • [ 1450-93-7 ]
  • [ 21037-61-6 ]
  • [ 85495-14-3 ]
  • 34
  • [ 1450-93-7 ]
  • [ 10488-87-6 ]
  • [ 106263-62-1 ]
  • 35
  • [ 1450-93-7 ]
  • [ 2881-63-2 ]
  • [ 106263-56-3 ]
  • 36
  • [ 1450-93-7 ]
  • [ 27834-99-7 ]
  • [ 106263-61-0 ]
  • 37
  • [ 1450-93-7 ]
  • 3-methylthio-1-oxo-2-phenylpyrido<2,1-f><1,2,4>triazinium iodide [ No CAS ]
  • C16H13N6O(1+)*C16H12N6O*I(1-) [ No CAS ]
  • 38
  • [ 67-56-1 ]
  • [ 1450-93-7 ]
  • trans-2-amino-4,5-dihydro-4,5-dimethoxy-2-imidazoline sulfate [ No CAS ]
  • cis-2-amino-4,5-dihydro-4,5-dimethoxy-2-imidazoline sulfate [ No CAS ]
  • 39
  • [ 1450-93-7 ]
  • [ 107-21-1 ]
  • 6-amino-5H-imidazo[4,5-b]-1,4-dioxane sulfate [ No CAS ]
  • trans-2-amino-4,5-dihydro-4,5-bis(2-hydroxyethoxy)-2-imidazoline sulfate [ No CAS ]
  • cis-2-amino-4,5-dihydro-4,5-bis(2-hydroxyethoxy)-2-imidazoline sulfate [ No CAS ]
  • 40
  • [ 1450-93-7 ]
  • [ 100-51-6 ]
  • (4S,5R)-4,5-Bis-benzyloxy-4,5-dihydro-1H-imidazol-2-ylamine; compound with sulfuric acid [ No CAS ]
  • trans-2-amino-4,5-dihydro-4,5-bis(benzyloxy)-2-imidazoline sulfate [ No CAS ]
  • 41
  • [ 108-24-7 ]
  • [ 1450-93-7 ]
  • [ 52737-49-2 ]
 

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