Home Cart 0 Sign in  
X

[ CAS No. 78451-11-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 78451-11-3
Chemical Structure| 78451-11-3
Chemical Structure| 78451-11-3
Structure of 78451-11-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 78451-11-3 ]

Related Doc. of [ 78451-11-3 ]

Alternatived Products of [ 78451-11-3 ]

Product Details of [ 78451-11-3 ]

CAS No. :78451-11-3 MDL No. :MFCD12031294
Formula : C7H8ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :STXSAAHINIUMBV-UHFFFAOYSA-N
M.W : 189.60 Pubchem ID :12785852
Synonyms :

Calculated chemistry of [ 78451-11-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.57
TPSA : 52.33 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.543 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.196 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.357 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 78451-11-3 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 78451-11-3 ]

Chlorides

Chemical Structure| 862599-47-1

[ 862599-47-1 ]

Ethyl 2-chlorooxazole-5-carboxylate

Similarity: 0.83

Chemical Structure| 934236-41-6

[ 934236-41-6 ]

Methyl 2-chlorooxazole-5-carboxylate

Similarity: 0.80

Chemical Structure| 460081-18-9

[ 460081-18-9 ]

Ethyl 2-chlorooxazole-4-carboxylate

Similarity: 0.71

Chemical Structure| 615-18-9

[ 615-18-9 ]

2-Chlorobenzoxazole

Similarity: 0.70

Chemical Structure| 934236-35-8

[ 934236-35-8 ]

Methyl 2-chlorooxazole-4-carboxylate

Similarity: 0.68

Esters

Chemical Structure| 20485-39-6

[ 20485-39-6 ]

Ethyl 4-methyloxazole-5-carboxylate

Similarity: 0.85

Chemical Structure| 862599-47-1

[ 862599-47-1 ]

Ethyl 2-chlorooxazole-5-carboxylate

Similarity: 0.83

Chemical Structure| 934236-41-6

[ 934236-41-6 ]

Methyl 2-chlorooxazole-5-carboxylate

Similarity: 0.80

Chemical Structure| 79221-15-1

[ 79221-15-1 ]

Ethyl 2-amino-4-methyloxazole-5-carboxylate

Similarity: 0.76

Chemical Structure| 32968-44-8

[ 32968-44-8 ]

Ethyl 5-methyloxazole-4-carboxylate

Similarity: 0.71

Related Parent Nucleus of
[ 78451-11-3 ]

Oxazoles

Chemical Structure| 20485-39-6

[ 20485-39-6 ]

Ethyl 4-methyloxazole-5-carboxylate

Similarity: 0.85

Chemical Structure| 862599-47-1

[ 862599-47-1 ]

Ethyl 2-chlorooxazole-5-carboxylate

Similarity: 0.83

Chemical Structure| 2510-32-9

[ 2510-32-9 ]

4-Methyloxazole-5-carboxylic acid

Similarity: 0.80

Chemical Structure| 934236-41-6

[ 934236-41-6 ]

Methyl 2-chlorooxazole-5-carboxylate

Similarity: 0.80

Chemical Structure| 79221-15-1

[ 79221-15-1 ]

Ethyl 2-amino-4-methyloxazole-5-carboxylate

Similarity: 0.76