Home Cart 0 Sign in  

[ CAS No. 849106-20-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 849106-20-3
Chemical Structure| 849106-20-3
Structure of 849106-20-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 849106-20-3 ]

Related Doc. of [ 849106-20-3 ]

Alternatived Products of [ 849106-20-3 ]

Product Details of [ 849106-20-3 ]

CAS No. :849106-20-3 MDL No. :MFCD24849714
Formula : C17H20ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XWDPBBOKRCHLBT-UHFFFAOYSA-N
M.W : 337.80 Pubchem ID :71464148
Synonyms :

Calculated chemistry of [ 849106-20-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.33
TPSA : 55.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.35
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0378 mg/ml ; 0.000112 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0298 mg/ml ; 0.0000881 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.0108 mg/ml ; 0.0000319 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.19

Safety of [ 849106-20-3 ]

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
[ 849106-20-3 ]

Chlorides

Chemical Structure| 851784-82-2

[ 851784-82-2 ]

2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

Similarity: 0.75

Chemical Structure| 218451-34-4

[ 218451-34-4 ]

tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate

Similarity: 0.73

Chemical Structure| 92926-63-1

[ 92926-63-1 ]

6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine]

Similarity: 0.73

Chemical Structure| 253677-29-1

[ 253677-29-1 ]

2-((tert-Butoxycarbonyl)amino)-5-chlorobenzoic acid

Similarity: 0.70

Chemical Structure| 136290-47-6

[ 136290-47-6 ]

2-((tert-Butoxycarbonyl)amino)-4-chlorobenzoic acid

Similarity: 0.69

Amides

Chemical Structure| 210962-44-0

[ 210962-44-0 ]

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

Similarity: 0.78

Chemical Structure| 828243-30-7

[ 828243-30-7 ]

3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Similarity: 0.78

Chemical Structure| 149353-75-3

[ 149353-75-3 ]

4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Similarity: 0.78

Chemical Structure| 170838-26-3

[ 170838-26-3 ]

2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Similarity: 0.76

Chemical Structure| 851784-82-2

[ 851784-82-2 ]

2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

Similarity: 0.75

Esters

Chemical Structure| 210962-44-0

[ 210962-44-0 ]

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

Similarity: 0.78

Chemical Structure| 912444-89-4

[ 912444-89-4 ]

1-tert-Butyl 4-ethyl 2,3,6,7-tetrahydro-1H-azepine-1,4-dicarboxylate

Similarity: 0.70

Chemical Structure| 80221-26-7

[ 80221-26-7 ]

Ethyl N-Cbz-4-piperidineacetate

Similarity: 0.70

Chemical Structure| 1447606-52-1

[ 1447606-52-1 ]

tert-Butyl 4-(((benzyloxy)carbonyl)amino)-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

Similarity: 0.70

Chemical Structure| 37663-46-0

[ 37663-46-0 ]

3H-Spiro[isobenzofuran-1,4'-piperidin]-3-one

Similarity: 0.70

Related Parent Nucleus of
[ 849106-20-3 ]

Piperidines

Chemical Structure| 210962-44-0

[ 210962-44-0 ]

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

Similarity: 0.78

Chemical Structure| 828243-30-7

[ 828243-30-7 ]

3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Similarity: 0.78

Chemical Structure| 149353-75-3

[ 149353-75-3 ]

4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Similarity: 0.78

Chemical Structure| 170838-26-3

[ 170838-26-3 ]

2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Similarity: 0.76

Chemical Structure| 218451-34-4

[ 218451-34-4 ]

tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate

Similarity: 0.73

Benzofurans

Chemical Structure| 37663-46-0

[ 37663-46-0 ]

3H-Spiro[isobenzofuran-1,4'-piperidin]-3-one

Similarity: 0.70

Chemical Structure| 1359703-79-9

[ 1359703-79-9 ]

6-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride

Similarity: 0.67

Chemical Structure| 1190965-20-8

[ 1190965-20-8 ]

5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride

Similarity: 0.67

Chemical Structure| 1251015-16-3

[ 1251015-16-3 ]

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

Similarity: 0.62

Chemical Structure| 54109-03-4

[ 54109-03-4 ]

5-Chloroisobenzofuran-1(3H)-one

Similarity: 0.60

Spiroes

Chemical Structure| 209128-15-4

[ 209128-15-4 ]

1'-(tert-Butoxycarbonyl)spiro[indene-1,4'-piperidine]-3-carboxylic acid

Similarity: 0.74

Chemical Structure| 92926-63-1

[ 92926-63-1 ]

6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine]

Similarity: 0.73

Chemical Structure| 952681-82-2

[ 952681-82-2 ]

2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid

Similarity: 0.72

Chemical Structure| 37663-46-0

[ 37663-46-0 ]

3H-Spiro[isobenzofuran-1,4'-piperidin]-3-one

Similarity: 0.70

Chemical Structure| 2103402-31-7

[ 2103402-31-7 ]

tert-Butyl 5-chloro-2-oxospiro[indoline-3,4'-piperidine]-1'-carboxylate

Similarity: 0.68