Home Cart Sign in  
Chemical Structure| 870997-85-6 Chemical Structure| 870997-85-6

Structure of 870997-85-6

Chemical Structure| 870997-85-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 870997-85-6 ]

CAS No. :870997-85-6
Formula : C6H5BrN2O2
M.W : 217.02
SMILES Code : O=C(O)C1=NC=C(Br)C=C1N
MDL No. :MFCD09999770
Boiling Point : No data available
InChI Key :GXXIHPZAIYKHGG-UHFFFAOYSA-N
Pubchem ID :49761581

Safety of [ 870997-85-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 870997-85-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 2.0
Molar Refractivity 43.3
TPSA ?

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

76.21 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.07
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

1.27
Log Po/w (WLOGP)?

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

1.13
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.

-0.93
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

0.72
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.65

Water Solubility

Log S (ESOL):?

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

-2.32
Solubility 1.03 mg/ml ; 0.00475 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-2.47
Solubility 0.736 mg/ml ; 0.00339 mol/l
Class?

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

-1.9
Solubility 2.74 mg/ml ; 0.0126 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.

-6.72 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

0.0
Bioavailability Score?

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

0.56

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

0.0 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)

1.66

Application In Synthesis of [ 870997-85-6 ]

* 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 [ 870997-85-6 ]

[ 870997-85-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 870997-85-6 ]
  • [ 74-88-4 ]
  • [ 1072448-08-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl acetamide; at 20.0℃; Intermediate 13: 3-Amino-5-bromo-pyridine-2-carboxylic acid methyl ester: [00293] 3-Amino-5-b mmol) was mixed with K2CO3 (1.38 g, 10 mmol) and CH3I (CAS: 74-88-4, 620 muL, 10 mmol) in DMA (40 mL). The resulting mixture was stirred at ambient temperature overnight. Next, the mixture was diluted with water which gives rise to a suspension. Filtration, followed by washing with water and subsequent drying yielded the titled compound that was used as such.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 870997-85-6 ]

Bromides

Chemical Structure| 1072448-08-8

A200342 [1072448-08-8]

Methyl 3-amino-5-bromopicolinate

Similarity: 0.93

Chemical Structure| 30766-11-1

A635338 [30766-11-1]

5-Bromopicolinic acid

Similarity: 0.87

Chemical Structure| 1289168-19-9

A307616 [1289168-19-9]

3-Amino-5-bromopicolinaldehyde

Similarity: 0.86

Chemical Structure| 137778-20-2

A123744 [137778-20-2]

5-Bromo-6-methylpicolinic acid

Similarity: 0.84

Chemical Structure| 29682-15-3

A155749 [29682-15-3]

Methyl 5-bromopicolinate

Similarity: 0.82

Amines

Chemical Structure| 1072448-08-8

A200342 [1072448-08-8]

Methyl 3-amino-5-bromopicolinate

Similarity: 0.93

Chemical Structure| 1462-86-8

A173892 [1462-86-8]

3-Aminopicolinic acid

Similarity: 0.87

Chemical Structure| 1289168-19-9

A307616 [1289168-19-9]

3-Amino-5-bromopicolinaldehyde

Similarity: 0.86

Chemical Structure| 36052-27-4

A193380 [36052-27-4]

Methyl 3-aminopicolinate

Similarity: 0.81

Chemical Structure| 27507-15-9

A119203 [27507-15-9]

Ethyl 3-aminopicolinate

Similarity: 0.79

Carboxylic Acids

Chemical Structure| 1462-86-8

A173892 [1462-86-8]

3-Aminopicolinic acid

Similarity: 0.87

Chemical Structure| 30766-11-1

A635338 [30766-11-1]

5-Bromopicolinic acid

Similarity: 0.87

Chemical Structure| 137778-20-2

A123744 [137778-20-2]

5-Bromo-6-methylpicolinic acid

Similarity: 0.84

Chemical Structure| 886365-02-2

A164415 [886365-02-2]

5-Bromo-4-methylpyridine-2-carboxylic acid

Similarity: 0.81

Chemical Structure| 886365-43-1

A208080 [886365-43-1]

5-Bromo-3-methylpicolinic acid

Similarity: 0.80

Related Parent Nucleus of
[ 870997-85-6 ]

Pyridines

Chemical Structure| 1072448-08-8

A200342 [1072448-08-8]

Methyl 3-amino-5-bromopicolinate

Similarity: 0.93

Chemical Structure| 1462-86-8

A173892 [1462-86-8]

3-Aminopicolinic acid

Similarity: 0.87

Chemical Structure| 30766-11-1

A635338 [30766-11-1]

5-Bromopicolinic acid

Similarity: 0.87

Chemical Structure| 1289168-19-9

A307616 [1289168-19-9]

3-Amino-5-bromopicolinaldehyde

Similarity: 0.86

Chemical Structure| 137778-20-2

A123744 [137778-20-2]

5-Bromo-6-methylpicolinic acid

Similarity: 0.84