Home Cart 0 Sign in  

[ CAS No. 930111-10-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 930111-10-7
Chemical Structure| 930111-10-7
Structure of 930111-10-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 930111-10-7 ]

Related Doc. of [ 930111-10-7 ]

Alternatived Products of [ 930111-10-7 ]

Product Details of [ 930111-10-7 ]

CAS No. :930111-10-7 MDL No. :MFCD09879975
Formula : C17H24BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HGSFDBSIEHXEQD-UHFFFAOYSA-N
M.W : 370.28 Pubchem ID :24229758
Synonyms :

Calculated chemistry of [ 930111-10-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.67
TPSA : 38.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.0
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0198 mg/ml ; 0.0000534 mol/l
Class : Moderately soluble
Log S (Ali) : -4.2
Solubility : 0.0231 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.73
Solubility : 0.00683 mg/ml ; 0.0000185 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.68

Safety of [ 930111-10-7 ]

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
[ 930111-10-7 ]

Aryls

Chemical Structure| 769944-78-7

[ 769944-78-7 ]

1-N-Boc-4-(4-Bromophenyl)piperidine

Similarity: 0.89

Chemical Structure| 1476776-55-2

[ 1476776-55-2 ]

tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate

Similarity: 0.88

Chemical Structure| 95798-23-5

[ 95798-23-5 ]

Benzyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.83

Chemical Structure| 1357614-50-6

[ 1357614-50-6 ]

tert-Butyl 3-(4-bromophenyl)-3-hydroxyazetidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 648418-25-1

[ 648418-25-1 ]

Benzyl 4-hydroxyazepane-1-carboxylate

Similarity: 0.80

Bromides

Chemical Structure| 769944-78-7

[ 769944-78-7 ]

1-N-Boc-4-(4-Bromophenyl)piperidine

Similarity: 0.89

Chemical Structure| 1476776-55-2

[ 1476776-55-2 ]

tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate

Similarity: 0.88

Chemical Structure| 1251015-16-3

[ 1251015-16-3 ]

tert-Butyl 5-bromo-2H-spiro[benzofuran-3,4'-piperidine]-1'-carboxylate

Similarity: 0.84

Chemical Structure| 215184-78-4

[ 215184-78-4 ]

tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

Similarity: 0.83

Chemical Structure| 201940-08-1

[ 201940-08-1 ]

tert-Butyl 5-bromoisoindoline-2-carboxylate

Similarity: 0.81

Ethers

Chemical Structure| 1159825-42-9

[ 1159825-42-9 ]

1-N-Boc-3-(4-Bromophenoxy)pyrrolidine

Similarity: 0.79

Chemical Structure| 333954-86-2

[ 333954-86-2 ]

tert-Butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate

Similarity: 0.72

Chemical Structure| 210962-44-0

[ 210962-44-0 ]

tert-Butyl 4-(4-(ethoxycarbonyl)phenoxy)piperidine-1-carboxylate

Similarity: 0.72

Chemical Structure| 609781-33-1

[ 609781-33-1 ]

tert-Butyl 4-(4-carbamoylphenoxy)piperidine-1-carboxylate

Similarity: 0.70

Chemical Structure| 1224449-13-1

[ 1224449-13-1 ]

(4-(((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)methyl)phenyl)boronic acid

Similarity: 0.69

Amides

Chemical Structure| 769944-78-7

[ 769944-78-7 ]

1-N-Boc-4-(4-Bromophenyl)piperidine

Similarity: 0.89

Chemical Structure| 1476776-55-2

[ 1476776-55-2 ]

tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate

Similarity: 0.88

Chemical Structure| 1251015-16-3

[ 1251015-16-3 ]

tert-Butyl 5-bromo-2H-spiro[benzofuran-3,4'-piperidine]-1'-carboxylate

Similarity: 0.84

Chemical Structure| 215184-78-4

[ 215184-78-4 ]

tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

Similarity: 0.83

Chemical Structure| 95798-23-5

[ 95798-23-5 ]

Benzyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.83

Related Parent Nucleus of
[ 930111-10-7 ]

Aliphatic Heterocycles

Chemical Structure| 769944-78-7

[ 769944-78-7 ]

1-N-Boc-4-(4-Bromophenyl)piperidine

Similarity: 0.89

Chemical Structure| 1476776-55-2

[ 1476776-55-2 ]

tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate

Similarity: 0.88

Chemical Structure| 95798-23-5

[ 95798-23-5 ]

Benzyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.83

Chemical Structure| 1357614-50-6

[ 1357614-50-6 ]

tert-Butyl 3-(4-bromophenyl)-3-hydroxyazetidine-1-carboxylate

Similarity: 0.81

Chemical Structure| 1159825-42-9

[ 1159825-42-9 ]

1-N-Boc-3-(4-Bromophenoxy)pyrrolidine

Similarity: 0.79

Piperidines

Chemical Structure| 769944-78-7

[ 769944-78-7 ]

1-N-Boc-4-(4-Bromophenyl)piperidine

Similarity: 0.89

Chemical Structure| 1476776-55-2

[ 1476776-55-2 ]

tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate

Similarity: 0.88

Chemical Structure| 1251015-16-3

[ 1251015-16-3 ]

tert-Butyl 5-bromo-2H-spiro[benzofuran-3,4'-piperidine]-1'-carboxylate

Similarity: 0.84

Chemical Structure| 95798-23-5

[ 95798-23-5 ]

Benzyl 4-hydroxypiperidine-1-carboxylate

Similarity: 0.83

Chemical Structure| 895525-73-2

[ 895525-73-2 ]

tert-Butyl 6-bromo-4H-spiro[benzo[d][1,3]dioxine-2,4'-piperidine]-1'-carboxylate

Similarity: 0.80