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| 1225380-31-3 Chemical Structure| 1225380-31-3

Structure of 1225380-31-3

Chemical Structure| 1225380-31-3

*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 [ 1225380-31-3 ]

CAS No. :1225380-31-3
Formula : C7H6Cl2N2
M.W : 189.04
SMILES Code : N#CC1=NC=C(CCl)C=C1.[H]Cl
MDL No. :MFCD18802326
InChI Key :ZFJZMAXHJRENOK-UHFFFAOYSA-N
Pubchem ID :67365541

Safety of [ 1225380-31-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H314
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501
Class:8
UN#:1759
Packing Group:

Computational Chemistry of [ 1225380-31-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 45.68
TPSA ?

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

36.68 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.0
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

2.09
Log Po/w (WLOGP)?

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

2.34
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.

0.78
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

2.27
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.5

Water Solubility

Log S (ESOL):?

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

-2.67
Solubility 0.408 mg/ml ; 0.00216 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.

-2.49
Solubility 0.611 mg/ml ; 0.00323 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

-3.12
Solubility 0.145 mg/ml ; 0.000767 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

Yes
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.

-5.97 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

1.0
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<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)

1.82

Application In Synthesis of [ 1225380-31-3 ]

* 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 [ 1225380-31-3 ]

[ 1225380-31-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 58553-48-3 ]
  • [ 1225380-31-3 ]
YieldReaction ConditionsOperation in experiment
75% With thionyl chloride; In dichloromethane; at 0 - 20℃; for 6.0h; 272 mul (3.73 mmol) of thionyl chloride were added to a solution of 250 mg (1.86 mmol) of <strong>[58553-48-3]5-(hydroxymethyl)pyridine-2-carbonitrile</strong> [A. Ashimori et al., Chem. Pharm. Bull. 1990, 38 (9), 2446-2458] in 5 ml of anhydrous methylene chloride at 0 C. The reaction mixture was then stirred at RT for 6 h. All the volatile constituents were then removed on a rotary evaporator and the residue obtained was dried under a high vacuum. 263 mg (75% of th.) of the title compound were obtained.1H-NMR (400 MHz, CDCl3, delta/ppm): 8.73 (d, 1H), 7.90 (dd, 1H), 7.72 (d, 1H), 4.63 (s, 2H).MS (ESIpos): m/z=153/155 (35Cl/37Cl) [M+H]+.LC/MS (method F, ESIpos): Rt=0.75 min, m/z=153/155 (35Cl/37Cl) [M+H]+.
75% With thionyl chloride; In dichloromethane; at 0 - 20℃; for 6.0h; Example 31A5-(Chloromethyl)pyridine-2-carbonitrile hydrochloride; 272 mul (3.73 mmol) of thionyl chloride were added to a solution of 250 mg (1.86 mmol) of <strong>[58553-48-3]5-(hydroxymethyl)pyridine-2-carbonitrile</strong> [A. Ashimori et al., Chem. Pharm. Bull. 1990, 38 (9), 2446-2458] in 5 ml of anhydrous dichloromethane at 0 C. The reaction mixture was then stirred at RT for 6 h. All the volatile constituents were then removed on a rotary evaporator and the residue obtained in this way was dried under high vacuum. 263 mg (75% of theory) of the title compound were obtained.1H-NMR (400 MHz, CDCl3, delta/ppm): 8.73 (d, 1H), 7.90 (dd, 1H), 7.72 (d, 1H), 4.63 (s, 2H).MS (ESIpos): m/z=153/155 (35Cl/37Cl) [M+H]+.LC/MS (method F, ESIpos): Rt=0.75 min, m/z=153/155 (35Cl/37Cl) [M+H]+.
75% With thionyl chloride; In dichloromethane; at 0 - 20℃; for 6.0h; Example 45A 5-(Chloromethyl)pyridine-2-carbonitrile hydrochloride 272 mul (3.73 mmol) of thionyl chloride were added to a solution of 250 mg (1.86 mmol) of <strong>[58553-48-3]5-(hydroxymethyl)pyridine-2-carbonitrile</strong> [A. Ashimori et al., Chem. Pharm. Bull. 1990, 38 (9), 2446-2458] in 5 ml of anhydrous methylene chloride at 0 C. The reaction mixture was then stirred at RT for 6 h. All the volatile constituents were then removed on a rotary evaporator and the residue obtained was dried under a high vacuum. 263 mg (75% of th.) of the title compound were obtained. 1H-NMR (400 MHz, CDCl3, delta/ppm): 8.73 (d, 1H), 7.90 (dd, 1H), 7.72 (d, 1H), 4.63 (s, 2H). MS (ESIpos): m/z=153/155 (35Cl/37Cl) [M+H]+. LC/MS (method F, ESIpos): Rt=0.75 min, m/z=153/155 (35Cl/37Cl) [M+H]+.
  • 2
  • [ 58553-48-3 ]
  • [ 124-63-0 ]
  • [ 421551-72-6 ]
  • [ 1225380-31-3 ]
YieldReaction ConditionsOperation in experiment
48%; 47% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃; for 1.0h; .51 ml (27.14 mmol) of N,N-diisopropylethylamine and 2.87 ml (25.05 mmol) of methanesulphonic acid chloride were added successively to a solution of 2.8 g (20.87 mmol) of <strong>[58553-48-3]5-(hydroxymethyl)pyridine-2-carbonitrile</strong> [A. Ashimori et al., Chem. Pharm. Bull. 1990, 38 (9), 2446-2458] in 50 ml of anhydrous methylene chloride at 0 C. The reaction mixture was then stirred at RT for 1 h. 10 ml of water were then added, the phases were separated and the aqueous phase was extracted twice with approx. 10 ml of methylene chloride each time. The combined organic extracts were washed with saturated sodium chloride solution, dried over anhydrous magnesium sulphate, filtered and freed from the solvent on a rotary evaporator. The residue obtained was separated into its components by means of MPLC (silica gel, mobile phase: cyclohexane/ethyl acetate 1:1). 2.12 g (48% of th.) of the title compound (for the analytical data see below) and 1.51 g (47% of th.) of the compound described in Example 40A were obtained.1H-NMR (400 MHz, CDCl3, delta/ppm): 8.76 (d, 1H), 7.93 (dd, 1H), 7.78 (d, 1H), 5.32 (s, 2H), 3.10 (s, 3H).MS (DCI, NH3): m/z=213 [M+H]+, 230 [M+NH4]+.LC/MS (method F, ESIpos): Rt=0.57 min, m/z=213 [M+H]+.
 

Historical Records

Technical Information

Categories

Similar Product of
[ 1225380-31-3 ]

Chemical Structure| 105954-37-8

A396608 [105954-37-8]

5-(Chloromethyl)picolinonitrile

Reason: Free-salt

Related Functional Groups of
[ 1225380-31-3 ]

Chlorides

Chemical Structure| 71935-33-6

A699508 [71935-33-6]

4-(Chloromethyl)picolinonitrile

Similarity: 0.92

Chemical Structure| 106651-81-4

A181429 [106651-81-4]

5-(Chloromethyl)-2-methylpyridine hydrochloride

Similarity: 0.87

Chemical Structure| 19235-89-3

A393113 [19235-89-3]

4-Chloropyridine-2-carbonitrile

Similarity: 0.77

Chemical Structure| 71670-70-7

A222323 [71670-70-7]

2-(Chloromethyl)-5-methylpyridine hydrochloride

Similarity: 0.76

Chemical Structure| 89809-64-3

A152038 [89809-64-3]

5-Chloropicolinonitrile

Similarity: 0.75

Nitriles

Chemical Structure| 71935-33-6

A699508 [71935-33-6]

4-(Chloromethyl)picolinonitrile

Similarity: 0.92

Chemical Structure| 1620-77-5

A295416 [1620-77-5]

5-Methylpicolinonitrile

Similarity: 0.83

Chemical Structure| 1620-76-4

A276079 [1620-76-4]

4-Methylpicolinonitrile

Similarity: 0.79

Chemical Structure| 20730-07-8

A126092 [20730-07-8]

Pyridine-2,5-dicarbonitrile

Similarity: 0.78

Chemical Structure| 19235-89-3

A393113 [19235-89-3]

4-Chloropyridine-2-carbonitrile

Similarity: 0.77

Related Parent Nucleus of
[ 1225380-31-3 ]

Pyridines

Chemical Structure| 71935-33-6

A699508 [71935-33-6]

4-(Chloromethyl)picolinonitrile

Similarity: 0.92

Chemical Structure| 106651-81-4

A181429 [106651-81-4]

5-(Chloromethyl)-2-methylpyridine hydrochloride

Similarity: 0.87

Chemical Structure| 1620-77-5

A295416 [1620-77-5]

5-Methylpicolinonitrile

Similarity: 0.83

Chemical Structure| 1620-76-4

A276079 [1620-76-4]

4-Methylpicolinonitrile

Similarity: 0.79

Chemical Structure| 20730-07-8

A126092 [20730-07-8]

Pyridine-2,5-dicarbonitrile

Similarity: 0.78