Home Cart 0 Sign in  
X

[ CAS No. 1378804-33-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1378804-33-1
Chemical Structure| 1378804-33-1
Chemical Structure| 1378804-33-1
Structure of 1378804-33-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 1378804-33-1 ]

Related Doc. of [ 1378804-33-1 ]

Alternatived Products of [ 1378804-33-1 ]
Product Citations

Product Details of [ 1378804-33-1 ]

CAS No. :1378804-33-1 MDL No. :MFCD19689170
Formula : C6H5ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AQORLGOSYXGDKH-UHFFFAOYSA-N
M.W : 172.57 Pubchem ID :72206943
Synonyms :

Calculated chemistry of [ 1378804-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.59
TPSA : 63.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.37
Solubility : 7.35 mg/ml ; 0.0426 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 11.2 mg/ml ; 0.065 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.57 mg/ml ; 0.00908 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1378804-33-1 ]

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:
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1378804-33-1 ]

Chlorides

Chemical Structure| 1956307-83-7

[ 1956307-83-7 ]

Methyl 2-(6-chloropyridazin-3-yl)acetate

Similarity: 0.92

Chemical Structure| 1023817-10-8

[ 1023817-10-8 ]

Ethyl 2-(6-chloropyridazin-3-yl)acetate

Similarity: 0.89

Chemical Structure| 84509-16-0

[ 84509-16-0 ]

Diethyl 2-(6-chloropyridazin-3-yl)malonate

Similarity: 0.81

Carboxylic Acids

Chemical Structure| 933734-89-5

[ 933734-89-5 ]

2-(Pyridazin-3-yl)acetic acid

Similarity: 0.81

Related Parent Nucleus of
[ 1378804-33-1 ]

Pyridazines

Chemical Structure| 1956307-83-7

[ 1956307-83-7 ]

Methyl 2-(6-chloropyridazin-3-yl)acetate

Similarity: 0.92

Chemical Structure| 1023817-10-8

[ 1023817-10-8 ]

Ethyl 2-(6-chloropyridazin-3-yl)acetate

Similarity: 0.89

Chemical Structure| 933734-89-5

[ 933734-89-5 ]

2-(Pyridazin-3-yl)acetic acid

Similarity: 0.81

Chemical Structure| 84509-16-0

[ 84509-16-0 ]

Diethyl 2-(6-chloropyridazin-3-yl)malonate

Similarity: 0.81