Home Cart 0 Sign in  
X

[ CAS No. 82231-53-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 82231-53-6
Chemical Structure| 82231-53-6
Chemical Structure| 82231-53-6
Structure of 82231-53-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 82231-53-6 ]

Related Doc. of [ 82231-53-6 ]

Alternatived Products of [ 82231-53-6 ]

Product Details of [ 82231-53-6 ]

CAS No. :82231-53-6 MDL No. :MFCD00159632
Formula : C5H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WRXIKBHQDRMYJJ-UHFFFAOYSA-N
M.W :205.01 Pubchem ID :17024755
Synonyms :

Calculated chemistry of [ 82231-53-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.77
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.73 mg/ml ; 0.0182 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 9.11 mg/ml ; 0.0445 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 18.4 mg/ml ; 0.0899 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 82231-53-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 82231-53-6 ]

Bromides

Chemical Structure| 1072944-71-8

[ 1072944-71-8 ]

Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

Similarity: 0.92

Chemical Structure| 214614-81-0

[ 214614-81-0 ]

4-Bromo-1-(2-hydroxyethyl)pyrazole

Similarity: 0.87

Chemical Structure| 1199773-67-5

[ 1199773-67-5 ]

tert-Butyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

Similarity: 0.85

Chemical Structure| 84547-84-2

[ 84547-84-2 ]

4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.80

Chemical Structure| 71229-85-1

[ 71229-85-1 ]

4-Bromo-1-ethyl-1H-pyrazole

Similarity: 0.77

Carboxylic Acids

Chemical Structure| 16034-48-3

[ 16034-48-3 ]

1-Pyrazoleacetic Acid

Similarity: 0.82

Chemical Structure| 84547-84-2

[ 84547-84-2 ]

4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.80

Chemical Structure| 956364-44-6

[ 956364-44-6 ]

2-(4-Methyl-1H-pyrazol-1-yl)acetic acid

Similarity: 0.75

Chemical Structure| 1417569-73-3

[ 1417569-73-3 ]

2-(4-Amino-1H-pyrazol-1-yl)acetic acid hydrochloride

Similarity: 0.73

Chemical Structure| 1092683-57-2

[ 1092683-57-2 ]

4-Bromo-1H-pyrazole-5-carboxylic acid

Similarity: 0.70

Related Parent Nucleus of
[ 82231-53-6 ]

Pyrazoles

Chemical Structure| 1072944-71-8

[ 1072944-71-8 ]

Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

Similarity: 0.92

Chemical Structure| 214614-81-0

[ 214614-81-0 ]

4-Bromo-1-(2-hydroxyethyl)pyrazole

Similarity: 0.87

Chemical Structure| 1199773-67-5

[ 1199773-67-5 ]

tert-Butyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

Similarity: 0.85

Chemical Structure| 16034-48-3

[ 16034-48-3 ]

1-Pyrazoleacetic Acid

Similarity: 0.82

Chemical Structure| 84547-84-2

[ 84547-84-2 ]

4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.80