Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 996-98-5 Chemical Structure| 996-98-5
Chemical Structure| 996-98-5
Product Citations

Alternative Products

Product Details of [ 996-98-5 ]

CAS No. :996-98-5
Formula : C2H6N4O2
M.W : 118.09
SMILES Code : O=C(NN)C(NN)=O
MDL No. :MFCD00007608
InChI Key :SWRGUMCEJHQWEE-UHFFFAOYSA-N
Pubchem ID :13826

Safety of [ 996-98-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H228-H302-H315-H319-H335
Precautionary Statements:P210-P240-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P370+P378-P403+P233-P501
Class:4.1
UN#:1325
Packing Group:

Calculated chemistry of [ 996-98-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 0
Fraction Csp3 0.0
Num. rotatable bonds 3
Num. H-bond acceptors 4.0
Num. H-bond donors 4.0
Molar Refractivity 23.15
TPSA ?

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

110.24 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

-0.02
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

-1.14
Log Po/w (WLOGP)?

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

-3.03
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.

-2.34
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

-2.44
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-1.8

Water Solubility

Log S (ESOL):?

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

0.34
Solubility 261.0 mg/ml ; 2.21 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.

-0.68
Solubility 24.5 mg/ml ; 0.207 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

0.89
Solubility 912.0 mg/ml ; 7.73 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.

-7.83 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

3.0 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)

1.73
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 996-98-5 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 1068-57-1

A879664 [1068-57-1]

Acethydrazide

Similarity: 0.68

Chemical Structure| 471-46-5

A679587 [471-46-5]

Oxamide

Similarity: 0.68

Chemical Structure| 3530-14-1

A121268 [3530-14-1]

2-Hydroxyacetohydrazide

Similarity: 0.54

Chemical Structure| 4466-50-6

A253096 [4466-50-6]

N'-Isopropylacetohydrazide

Similarity: 0.54

Chemical Structure| 3619-17-8

A586441 [3619-17-8]

Isobutyrohydrazide

Similarity: 0.50

Amides

Chemical Structure| 1068-57-1

A879664 [1068-57-1]

Acethydrazide

Similarity: 0.68

Chemical Structure| 471-46-5

A679587 [471-46-5]

Oxamide

Similarity: 0.68

Chemical Structure| 3530-14-1

A121268 [3530-14-1]

2-Hydroxyacetohydrazide

Similarity: 0.54

Chemical Structure| 4466-50-6

A253096 [4466-50-6]

N'-Isopropylacetohydrazide

Similarity: 0.54

Chemical Structure| 3619-17-8

A586441 [3619-17-8]

Isobutyrohydrazide

Similarity: 0.50

Hydrazides

Chemical Structure| 1068-57-1

A879664 [1068-57-1]

Acethydrazide

Similarity: 0.68

Chemical Structure| 3530-14-1

A121268 [3530-14-1]

2-Hydroxyacetohydrazide

Similarity: 0.54

Chemical Structure| 4466-50-6

A253096 [4466-50-6]

N'-Isopropylacetohydrazide

Similarity: 0.54

Chemical Structure| 3538-65-6

A274946 [3538-65-6]

Butyric acid hydrazide

Similarity: 0.50

Chemical Structure| 4146-43-4

A873783 [4146-43-4]

Succinic Dihydrazide

Similarity: 0.50

Amines

Chemical Structure| 1068-57-1

A879664 [1068-57-1]

Acethydrazide

Similarity: 0.68

Chemical Structure| 471-46-5

A679587 [471-46-5]

Oxamide

Similarity: 0.68

Chemical Structure| 3530-14-1

A121268 [3530-14-1]

2-Hydroxyacetohydrazide

Similarity: 0.54

Chemical Structure| 4466-50-6

A253096 [4466-50-6]

N'-Isopropylacetohydrazide

Similarity: 0.54

Chemical Structure| 3619-17-8

A586441 [3619-17-8]

Isobutyrohydrazide

Similarity: 0.50

Hydrazines

Chemical Structure| 1068-57-1

A879664 [1068-57-1]

Acethydrazide

Similarity: 0.68

Chemical Structure| 3530-14-1

A121268 [3530-14-1]

2-Hydroxyacetohydrazide

Similarity: 0.54

Chemical Structure| 4466-50-6

A253096 [4466-50-6]

N'-Isopropylacetohydrazide

Similarity: 0.54

Chemical Structure| 3538-65-6

A274946 [3538-65-6]

Butyric acid hydrazide

Similarity: 0.50

Chemical Structure| 4146-43-4

A873783 [4146-43-4]

Succinic Dihydrazide

Similarity: 0.50