Home Cart 0 Sign in  

[ CAS No. 199678-12-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 199678-12-1
Chemical Structure| 199678-12-1
Structure of 199678-12-1 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

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 [ 199678-12-1 ]

Related Doc. of [ 199678-12-1 ]

Alternatived Products of [ 199678-12-1 ]
Product Citations

Product Details of [ 199678-12-1 ]

CAS No. :199678-12-1 MDL No. :MFCD01318668
Formula : C11H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WNDAEOTYLPWXPN-UHFFFAOYSA-N
M.W : 200.19 Pubchem ID :1514324
Synonyms :

Calculated chemistry of [ 199678-12-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.43
TPSA : 63.08 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.767 mg/ml ; 0.00383 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.962 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0567 mg/ml ; 0.000283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 199678-12-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 199678-12-1 ]

Aryls

Chemical Structure| 1088994-22-2

[ 1088994-22-2 ]

5-Methyl-2-(pyrimidin-2-yl)benzoicacid

Similarity: 1.00

Chemical Structure| 579476-26-9

[ 579476-26-9 ]

3-Pyrimidin-2-yl-benzoic acid

Similarity: 1.00

Chemical Structure| 61414-16-2

[ 61414-16-2 ]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tribenzoic acid

Similarity: 0.86

Chemical Structure| 85386-14-7

[ 85386-14-7 ]

Ethyl 2-phenylpyrimidine-5-carboxylate

Similarity: 0.81

Chemical Structure| 108035-45-6

[ 108035-45-6 ]

4-(1H-Imidazol-2-yl)benzoic acid

Similarity: 0.75

Carboxylic Acids

Chemical Structure| 1088994-22-2

[ 1088994-22-2 ]

5-Methyl-2-(pyrimidin-2-yl)benzoicacid

Similarity: 1.00

Chemical Structure| 579476-26-9

[ 579476-26-9 ]

3-Pyrimidin-2-yl-benzoic acid

Similarity: 1.00

Chemical Structure| 104866-53-7

[ 104866-53-7 ]

1,8-Naphthyridine-3-carboxylic acid

Similarity: 0.87

Chemical Structure| 61414-16-2

[ 61414-16-2 ]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tribenzoic acid

Similarity: 0.86

Chemical Structure| 676326-53-7

[ 676326-53-7 ]

Quinazoline-6-carboxylic acid

Similarity: 0.80

Related Parent Nucleus of
[ 199678-12-1 ]

Pyrimidines

Chemical Structure| 1088994-22-2

[ 1088994-22-2 ]

5-Methyl-2-(pyrimidin-2-yl)benzoicacid

Similarity: 1.00

Chemical Structure| 579476-26-9

[ 579476-26-9 ]

3-Pyrimidin-2-yl-benzoic acid

Similarity: 1.00

Chemical Structure| 85386-14-7

[ 85386-14-7 ]

Ethyl 2-phenylpyrimidine-5-carboxylate

Similarity: 0.81

Chemical Structure| 7431-45-0

[ 7431-45-0 ]

2-Phenylpyrimidine

Similarity: 0.74

Chemical Structure| 33630-25-0

[ 33630-25-0 ]

2-Phenylpyrimidin-4-amine

Similarity: 0.74

; ;