Home Cart 0 Sign in  
X

[ CAS No. 1060811-25-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1060811-25-7
Chemical Structure| 1060811-25-7
Chemical Structure| 1060811-25-7
Structure of 1060811-25-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1060811-25-7 ]

Related Doc. of [ 1060811-25-7 ]

Alternatived Products of [ 1060811-25-7 ]

Product Details of [ 1060811-25-7 ]

CAS No. :1060811-25-7 MDL No. :MFCD13188857
Formula : C6H3BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JVVWGSKTCYSGPA-UHFFFAOYSA-N
M.W :236.45 Pubchem ID :72211989
Synonyms :

Calculated chemistry of [ 1060811-25-7 ]

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 : 1.0
Molar Refractivity : 43.91
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.175 mg/ml ; 0.000741 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.209 mg/ml ; 0.000883 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.316 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1060811-25-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1060811-25-7 ]

* 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 [ 1060811-25-7 ]

[ 1060811-25-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 175867-01-3 ]
  • [ 1060811-25-7 ]
  • [ 2725957-15-1 ]
YieldReaction ConditionsOperation in experiment
43% Stage #1: 6-bromo-4-chloropicolinic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 0℃; for 0.0833333h; Stage #2: (1r,4r)-4-(2-methoxyethoxy)cyclohexan-1-amine In N,N-dimethyl-formamide at 0 - 20℃; 13.1 Step 1: 6-bromo-4-chloro-N-((1r,4r)-4-(2-methoxyethoxy)cyclohexyl)picolinamide To a stirred solution of 6-bromo-4-chloropicolinic acid (3.0 g, 12.71 mmol) in DMF (30 mL) were added DIPEA (6.60 mL, 38.13 mmol) and HATU (7.23 g, 19.06 mmol) at 0 C. After stirring for 5 min a solution of (1r,4r)-4-(2-methoxyethoxy)cyclohexan-1-amine (2.85 g,16.52 mmol) in DMF (2.5 mL) was added at the same temperature. And the reaction mixture was stirred at RT overnight. After completion (monitored by TLC), the reaction mixture was diluted with water (45 mL). The resulting suspension was extracted with EtOAc (3 x 45 mL). The combined organic layer was washed with water (40 mL), brine (40 mL), dried over anhydrous Na2SO4 and the solvent was evaporated under vacuum. The get crude residue was purified by column chromatography on Biotage Isolera (100-200 mesh silica gel eluting with 0-60% EtOAc in pet ether) to afford the title compound. Yield: 43% (2.1 g, Yellow solid). 1H NMR (400 MHz, DMSO-d6): δ 8.44 (d, J = 8.4 Hz, 1H), 8.14 (d, J = 1.6 Hz, 1H), 8.00 (d, J = 2.0 Hz, 1H), 3.78-3.71 (m, 1H), 3.55-3.52 (m, 2H), 3.43-3.41 (m, 2H), 3.24-3.18 (m, 4H), 2.01-198 (m, 2H), 1.81-1.78 (m, 2H), 1.54-1.49 (m, 2H), 1.26-1.21 (m, 2H). LCMS: (Method C) 391.0 [M+H], Rt.2.20 min.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1060811-25-7 ]

Bromides

Chemical Structure| 1214328-42-3

[ 1214328-42-3 ]

6-Bromo-5-chloropicolinic acid

Similarity: 0.84

Chemical Structure| 21190-87-4

[ 21190-87-4 ]

6-Bromo-2-pyridinecarboxylic acid

Similarity: 0.82

Chemical Structure| 1211516-25-4

[ 1211516-25-4 ]

6-Bromo-5-methylpicolinic acid

Similarity: 0.78

Chemical Structure| 1211516-18-5

[ 1211516-18-5 ]

6-Bromo-3-methylpicolinic acid

Similarity: 0.76

Chemical Structure| 1060802-25-6

[ 1060802-25-6 ]

5-Bromo-4-chloropicolinic acid

Similarity: 0.76

Chlorides

Chemical Structure| 5470-22-4

[ 5470-22-4 ]

4-Chloropicolinic acid

Similarity: 0.84

Chemical Structure| 1214328-42-3

[ 1214328-42-3 ]

6-Bromo-5-chloropicolinic acid

Similarity: 0.84

Chemical Structure| 73455-13-7

[ 73455-13-7 ]

4,5-Dichloropicolinic acid

Similarity: 0.78

Chemical Structure| 882679-14-3

[ 882679-14-3 ]

4-Chloro-5-methylpicolinic acid

Similarity: 0.77

Chemical Structure| 24484-93-3

[ 24484-93-3 ]

Methyl 4-chloropicolinate

Similarity: 0.77

Carboxylic Acids

Chemical Structure| 5470-22-4

[ 5470-22-4 ]

4-Chloropicolinic acid

Similarity: 0.84

Chemical Structure| 1214328-42-3

[ 1214328-42-3 ]

6-Bromo-5-chloropicolinic acid

Similarity: 0.84

Chemical Structure| 21190-87-4

[ 21190-87-4 ]

6-Bromo-2-pyridinecarboxylic acid

Similarity: 0.82

Chemical Structure| 73455-13-7

[ 73455-13-7 ]

4,5-Dichloropicolinic acid

Similarity: 0.78

Chemical Structure| 1211516-25-4

[ 1211516-25-4 ]

6-Bromo-5-methylpicolinic acid

Similarity: 0.78

Related Parent Nucleus of
[ 1060811-25-7 ]

Pyridines

Chemical Structure| 5470-22-4

[ 5470-22-4 ]

4-Chloropicolinic acid

Similarity: 0.84

Chemical Structure| 1214328-42-3

[ 1214328-42-3 ]

6-Bromo-5-chloropicolinic acid

Similarity: 0.84

Chemical Structure| 21190-87-4

[ 21190-87-4 ]

6-Bromo-2-pyridinecarboxylic acid

Similarity: 0.82

Chemical Structure| 73455-13-7

[ 73455-13-7 ]

4,5-Dichloropicolinic acid

Similarity: 0.78

Chemical Structure| 1211516-25-4

[ 1211516-25-4 ]

6-Bromo-5-methylpicolinic acid

Similarity: 0.78