Home Cart 0 Sign in  

[ CAS No. 1044766-09-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1044766-09-7
Chemical Structure| 1044766-09-7
Structure of 1044766-09-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1044766-09-7 ]

Related Doc. of [ 1044766-09-7 ]

Alternatived Products of [ 1044766-09-7 ]

Product Details of [ 1044766-09-7 ]

CAS No. :1044766-09-7 MDL No. :MFCD11046702
Formula : C8H5FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GRLMQTZJXSLUBV-UHFFFAOYSA-N
M.W : 180.14 Pubchem ID :24902248
Synonyms :

Calculated chemistry of [ 1044766-09-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.52
TPSA : 58.89 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.595 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.759 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0487 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 1044766-09-7 ]

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

Related Functional Groups of
[ 1044766-09-7 ]

Fluorinated Building Blocks

Chemical Structure| 885521-44-8

[ 885521-44-8 ]

Methyl 4-fluoro-1H-indazole-6-carboxylate

Similarity: 0.54

Chemical Structure| 1079843-62-1

[ 1079843-62-1 ]

tert-Butyl 2-(2,5-difluorobenzoyl)hydrazinecarboxylate

Similarity: 0.54

Chemical Structure| 112434-18-1

[ 112434-18-1 ]

Benzyl (2,4-difluorophenyl)carbamate

Similarity: 0.51

Chemical Structure| 1172623-98-1

[ 1172623-98-1 ]

tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl)carbamate

Similarity: 0.50

Chemical Structure| 1041481-59-7

[ 1041481-59-7 ]

4-Fluoro-1H-indazole-5-carboxylic acid

Similarity: 0.50

Aryls

Chemical Structure| 3004-42-0

[ 3004-42-0 ]

5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Similarity: 0.64

Chemical Structure| 24469-50-9

[ 24469-50-9 ]

(E)-tert-Butyl 2-benzylidenehydrazinecarboxylate

Similarity: 0.61

Chemical Structure| 57699-88-4

[ 57699-88-4 ]

1-Benzyl 2-(tert-butyl) hydrazine-1,2-dicarboxylate

Similarity: 0.55

Chemical Structure| 1079843-62-1

[ 1079843-62-1 ]

tert-Butyl 2-(2,5-difluorobenzoyl)hydrazinecarboxylate

Similarity: 0.54

Chemical Structure| 5331-43-1

[ 5331-43-1 ]

Benzyl hydrazinecarboxylate

Similarity: 0.53

Amides

Chemical Structure| 3004-42-0

[ 3004-42-0 ]

5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Similarity: 0.64

Chemical Structure| 24469-50-9

[ 24469-50-9 ]

(E)-tert-Butyl 2-benzylidenehydrazinecarboxylate

Similarity: 0.61

Chemical Structure| 57699-88-4

[ 57699-88-4 ]

1-Benzyl 2-(tert-butyl) hydrazine-1,2-dicarboxylate

Similarity: 0.55

Chemical Structure| 1079843-62-1

[ 1079843-62-1 ]

tert-Butyl 2-(2,5-difluorobenzoyl)hydrazinecarboxylate

Similarity: 0.54

Chemical Structure| 5331-43-1

[ 5331-43-1 ]

Benzyl hydrazinecarboxylate

Similarity: 0.53

Related Parent Nucleus of
[ 1044766-09-7 ]

Oxadiazoles

Chemical Structure| 3004-42-0

[ 3004-42-0 ]

5-Phenyl-1,3,4-oxadiazole-2(3H)-thione

Similarity: 0.64

Chemical Structure| 1612-76-6

[ 1612-76-6 ]

5-Phenyl-1,3,4-oxadiazol-2-amine

Similarity: 0.53

Chemical Structure| 1046079-35-9

[ 1046079-35-9 ]

5-(Piperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride

Similarity: 0.51

Chemical Structure| 3069-67-8

[ 3069-67-8 ]

5-Methyl-1,3,4-oxadiazol-2(3H)-one

Similarity: 0.51