Home Cart 0 Sign in  

[ CAS No. 502653-18-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 502653-18-1
Chemical Structure| 502653-18-1
Structure of 502653-18-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 502653-18-1 ]

Related Doc. of [ 502653-18-1 ]

Alternatived Products of [ 502653-18-1 ]

Product Details of [ 502653-18-1 ]

CAS No. :502653-18-1 MDL No. :MFCD28040565
Formula : C12H17ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :KZFZUNOXEDDALC-UHFFFAOYSA-N
M.W : 240.73 Pubchem ID :23080517
Synonyms :

Calculated chemistry of [ 502653-18-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.02
TPSA : 32.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
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) : 0.0
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.747 mg/ml ; 0.0031 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 2.22 mg/ml ; 0.00921 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.134 mg/ml ; 0.000558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 502653-18-1 ]

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

Related Functional Groups of
[ 502653-18-1 ]

Aryls

Chemical Structure| 2431-96-1

[ 2431-96-1 ]

N,N-Diethyl-2-phenylacetamide

Similarity: 0.91

Chemical Structure| 23099-72-1

[ 23099-72-1 ]

4-Phenethylpiperazin-2-one

Similarity: 0.83

Chemical Structure| 5368-20-7

[ 5368-20-7 ]

4-Methyl-3-phenylpiperazin-2-one

Similarity: 0.80

Chemical Structure| 13754-38-6

[ 13754-38-6 ]

1-Benzoylpiperazine

Similarity: 0.78

Chemical Structure| 2044703-04-8

[ 2044703-04-8 ]

4-Amino-1-benzylpyrrolidin-2-one dihydrochloride

Similarity: 0.77

Amides

Chemical Structure| 2431-96-1

[ 2431-96-1 ]

N,N-Diethyl-2-phenylacetamide

Similarity: 0.91

Chemical Structure| 23099-72-1

[ 23099-72-1 ]

4-Phenethylpiperazin-2-one

Similarity: 0.83

Chemical Structure| 5368-20-7

[ 5368-20-7 ]

4-Methyl-3-phenylpiperazin-2-one

Similarity: 0.80

Chemical Structure| 13754-38-6

[ 13754-38-6 ]

1-Benzoylpiperazine

Similarity: 0.78

Chemical Structure| 2044703-04-8

[ 2044703-04-8 ]

4-Amino-1-benzylpyrrolidin-2-one dihydrochloride

Similarity: 0.77

Related Parent Nucleus of
[ 502653-18-1 ]

Aliphatic Heterocycles

Chemical Structure| 23099-72-1

[ 23099-72-1 ]

4-Phenethylpiperazin-2-one

Similarity: 0.83

Chemical Structure| 5368-20-7

[ 5368-20-7 ]

4-Methyl-3-phenylpiperazin-2-one

Similarity: 0.80

Chemical Structure| 478832-05-2

[ 478832-05-2 ]

4-Amino-1-benzylpyrrolidin-2-one hydrochloride

Similarity: 0.77

Chemical Structure| 2044703-04-8

[ 2044703-04-8 ]

4-Amino-1-benzylpyrrolidin-2-one dihydrochloride

Similarity: 0.77

Chemical Structure| 2142-06-5

[ 2142-06-5 ]

1-Benzylpyrrolidine-2,5-dione

Similarity: 0.76

Piperazines

Chemical Structure| 23099-72-1

[ 23099-72-1 ]

4-Phenethylpiperazin-2-one

Similarity: 0.83

Chemical Structure| 5368-20-7

[ 5368-20-7 ]

4-Methyl-3-phenylpiperazin-2-one

Similarity: 0.80

Chemical Structure| 13754-38-6

[ 13754-38-6 ]

1-Benzoylpiperazine

Similarity: 0.78

Chemical Structure| 54042-47-6

[ 54042-47-6 ]

(4-Chlorophenyl)(piperazin-1-yl)methanone

Similarity: 0.68

Chemical Structure| 107785-63-7

[ 107785-63-7 ]

Piperazine-1,4-diylbis((4-chlorophenyl)methanone)

Similarity: 0.68