Home Cart 0 Sign in  
X

[ CAS No. 5445-29-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5445-29-4
Chemical Structure| 5445-29-4
Chemical Structure| 5445-29-4
Structure of 5445-29-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5445-29-4 ]

Related Doc. of [ 5445-29-4 ]

Alternatived Products of [ 5445-29-4 ]

Product Details of [ 5445-29-4 ]

CAS No. :5445-29-4 MDL No. :MFCD00042603
Formula : C10H19BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JIQJOKSCSVMZAN-UHFFFAOYSA-N
M.W : 251.16 Pubchem ID :95580
Synonyms :

Calculated chemistry of [ 5445-29-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.34
TPSA : 26.3 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) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 4.18
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.079 mg/ml ; 0.000314 mol/l
Class : Soluble
Log S (Ali) : -4.44
Solubility : 0.0091 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.0527 mg/ml ; 0.00021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.16

Safety of [ 5445-29-4 ]

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

Related Functional Groups of
[ 5445-29-4 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 50995-48-7

[ 50995-48-7 ]

Methyl 2,5-dibromopentanoate

Similarity: 0.97

Chemical Structure| 868-72-4

[ 868-72-4 ]

Dimethyl 2,5-dibromohexanedioate

Similarity: 0.97

Chemical Structure| 760-94-1

[ 760-94-1 ]

Dimethyl 2-bromopentanedioate

Similarity: 0.97

Chemical Structure| 533-68-6

[ 533-68-6 ]

Ethyl 2-bromobutanoate

Similarity: 0.94

Chemical Structure| 61837-46-5

[ 61837-46-5 ]

Methyl 2-bromo-4-methylpentanoate

Similarity: 0.92

Bromides

Chemical Structure| 50995-48-7

[ 50995-48-7 ]

Methyl 2,5-dibromopentanoate

Similarity: 0.97

Chemical Structure| 868-72-4

[ 868-72-4 ]

Dimethyl 2,5-dibromohexanedioate

Similarity: 0.97

Chemical Structure| 760-94-1

[ 760-94-1 ]

Dimethyl 2-bromopentanedioate

Similarity: 0.97

Chemical Structure| 533-68-6

[ 533-68-6 ]

Ethyl 2-bromobutanoate

Similarity: 0.94

Chemical Structure| 61837-46-5

[ 61837-46-5 ]

Methyl 2-bromo-4-methylpentanoate

Similarity: 0.92

Esters

Chemical Structure| 50995-48-7

[ 50995-48-7 ]

Methyl 2,5-dibromopentanoate

Similarity: 0.97

Chemical Structure| 868-72-4

[ 868-72-4 ]

Dimethyl 2,5-dibromohexanedioate

Similarity: 0.97

Chemical Structure| 760-94-1

[ 760-94-1 ]

Dimethyl 2-bromopentanedioate

Similarity: 0.97

Chemical Structure| 533-68-6

[ 533-68-6 ]

Ethyl 2-bromobutanoate

Similarity: 0.94

Chemical Structure| 61837-46-5

[ 61837-46-5 ]

Methyl 2-bromo-4-methylpentanoate

Similarity: 0.92