Home Cart 0 Sign in  

[ CAS No. 1253522-03-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1253522-03-0
Chemical Structure| 1253522-03-0
Structure of 1253522-03-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1253522-03-0 ]

Related Doc. of [ 1253522-03-0 ]

Alternatived Products of [ 1253522-03-0 ]

Product Details of [ 1253522-03-0 ]

CAS No. :1253522-03-0 MDL No. :MFCD09842521
Formula : C9H3Cl2F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RALGVZBIBGREOQ-UHFFFAOYSA-N
M.W : 283.03 Pubchem ID :59320620
Synonyms :

Calculated chemistry of [ 1253522-03-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.24
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.39
Solubility : 0.0116 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble
Log S (Ali) : -4.39
Solubility : 0.0117 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00186 mg/ml ; 0.00000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 1253522-03-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1253522-03-0 ]

Fluorinated Building Blocks

Chemical Structure| 658-89-9

[ 658-89-9 ]

4-(Trifluoromethoxy)benzene-1,2-diamine

Similarity: 0.64

Chemical Structure| 175205-77-3

[ 175205-77-3 ]

4-Chloro-2-(trifluoromethoxy)aniline

Similarity: 0.63

Chemical Structure| 331-26-0

[ 331-26-0 ]

2-Chloro-5-(trifluoromethoxy)aniline

Similarity: 0.61

Chemical Structure| 461-82-5

[ 461-82-5 ]

4-(Trifluoromethoxy)aniline

Similarity: 0.61

Chemical Structure| 1206978-15-5

[ 1206978-15-5 ]

2-Chloro-4-(difluoromethoxy)pyridine

Similarity: 0.60

Chlorides

Chemical Structure| 55687-11-1

[ 55687-11-1 ]

2-Chloro-6-methoxyquinoxaline

Similarity: 0.84

Chemical Structure| 216699-86-4

[ 216699-86-4 ]

2-Chloro-6,7-dimethoxyquinoxaline

Similarity: 0.82

Chemical Structure| 659729-70-1

[ 659729-70-1 ]

2-Chloro-8-methoxyquinoxaline

Similarity: 0.78

Chemical Structure| 76052-76-1

[ 76052-76-1 ]

2-Chloro-5-methoxyquinoxaline

Similarity: 0.78

Chemical Structure| 39267-04-4

[ 39267-04-4 ]

2,3-Dichloro-6-methoxyquinoxaline

Similarity: 0.76

Ethers

Chemical Structure| 55687-11-1

[ 55687-11-1 ]

2-Chloro-6-methoxyquinoxaline

Similarity: 0.84

Chemical Structure| 216699-86-4

[ 216699-86-4 ]

2-Chloro-6,7-dimethoxyquinoxaline

Similarity: 0.82

Chemical Structure| 659729-70-1

[ 659729-70-1 ]

2-Chloro-8-methoxyquinoxaline

Similarity: 0.78

Chemical Structure| 76052-76-1

[ 76052-76-1 ]

2-Chloro-5-methoxyquinoxaline

Similarity: 0.78

Chemical Structure| 39267-04-4

[ 39267-04-4 ]

2,3-Dichloro-6-methoxyquinoxaline

Similarity: 0.76

Trifluoromethyls

Chemical Structure| 658-89-9

[ 658-89-9 ]

4-(Trifluoromethoxy)benzene-1,2-diamine

Similarity: 0.64

Chemical Structure| 175205-77-3

[ 175205-77-3 ]

4-Chloro-2-(trifluoromethoxy)aniline

Similarity: 0.63

Chemical Structure| 331-26-0

[ 331-26-0 ]

2-Chloro-5-(trifluoromethoxy)aniline

Similarity: 0.61

Chemical Structure| 461-82-5

[ 461-82-5 ]

4-(Trifluoromethoxy)aniline

Similarity: 0.61

Chemical Structure| 69695-61-0

[ 69695-61-0 ]

2-Chloro-4-(trifluoromethoxy)aniline

Similarity: 0.60

Related Parent Nucleus of
[ 1253522-03-0 ]

Quinoxalines

Chemical Structure| 55687-11-1

[ 55687-11-1 ]

2-Chloro-6-methoxyquinoxaline

Similarity: 0.84

Chemical Structure| 216699-86-4

[ 216699-86-4 ]

2-Chloro-6,7-dimethoxyquinoxaline

Similarity: 0.82

Chemical Structure| 659729-70-1

[ 659729-70-1 ]

2-Chloro-8-methoxyquinoxaline

Similarity: 0.78

Chemical Structure| 76052-76-1

[ 76052-76-1 ]

2-Chloro-5-methoxyquinoxaline

Similarity: 0.78

Chemical Structure| 39267-04-4

[ 39267-04-4 ]

2,3-Dichloro-6-methoxyquinoxaline

Similarity: 0.76