Home Cart 0 Sign in  
X

[ CAS No. 655247-45-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 655247-45-3
Chemical Structure| 655247-45-3
Chemical Structure| 655247-45-3
Structure of 655247-45-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 655247-45-3 ]

Related Doc. of [ 655247-45-3 ]

Alternatived Products of [ 655247-45-3 ]

Product Details of [ 655247-45-3 ]

CAS No. :655247-45-3 MDL No. :MFCD07371661
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AZNJBCHPEMMGOL-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :636946
Synonyms :

Calculated chemistry of [ 655247-45-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.13
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.72 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 3.36 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.331 mg/ml ; 0.00177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 655247-45-3 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 655247-45-3 ]

Chlorides

Chemical Structure| 27825-21-4

[ 27825-21-4 ]

Methyl 3-chloropyrazine-2-carboxylate

Similarity: 0.97

Chemical Structure| 27398-39-6

[ 27398-39-6 ]

3-Chloropyrazine-2-carboxylic acid

Similarity: 0.88

Chemical Structure| 356783-14-7

[ 356783-14-7 ]

Methyl 3,6-dichloropyrazine-2-carboxylate

Similarity: 0.86

Chemical Structure| 1256921-67-1

[ 1256921-67-1 ]

Methyl 6-bromo-3-chloropyrazine-2-carboxylate

Similarity: 0.85

Chemical Structure| 330786-09-9

[ 330786-09-9 ]

Methyl 3,5-dichloropyrazine-2-carboxylate

Similarity: 0.85

Esters

Chemical Structure| 27825-21-4

[ 27825-21-4 ]

Methyl 3-chloropyrazine-2-carboxylate

Similarity: 0.97

Chemical Structure| 356783-14-7

[ 356783-14-7 ]

Methyl 3,6-dichloropyrazine-2-carboxylate

Similarity: 0.86

Chemical Structure| 1256921-67-1

[ 1256921-67-1 ]

Methyl 6-bromo-3-chloropyrazine-2-carboxylate

Similarity: 0.85

Chemical Structure| 330786-09-9

[ 330786-09-9 ]

Methyl 3,5-dichloropyrazine-2-carboxylate

Similarity: 0.85

Chemical Structure| 6924-68-1

[ 6924-68-1 ]

Ethyl pyrazine-2-carboxylate

Similarity: 0.75

Related Parent Nucleus of
[ 655247-45-3 ]

Pyrazines

Chemical Structure| 27825-21-4

[ 27825-21-4 ]

Methyl 3-chloropyrazine-2-carboxylate

Similarity: 0.97

Chemical Structure| 27398-39-6

[ 27398-39-6 ]

3-Chloropyrazine-2-carboxylic acid

Similarity: 0.88

Chemical Structure| 356783-14-7

[ 356783-14-7 ]

Methyl 3,6-dichloropyrazine-2-carboxylate

Similarity: 0.86

Chemical Structure| 1256921-67-1

[ 1256921-67-1 ]

Methyl 6-bromo-3-chloropyrazine-2-carboxylate

Similarity: 0.85

Chemical Structure| 330786-09-9

[ 330786-09-9 ]

Methyl 3,5-dichloropyrazine-2-carboxylate

Similarity: 0.85