Home Cart 0 Sign in  

[ CAS No. 180196-56-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 180196-56-9
Chemical Structure| 180196-56-9
Structure of 180196-56-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 180196-56-9 ]

Related Doc. of [ 180196-56-9 ]

Alternatived Products of [ 180196-56-9 ]

Product Details of [ 180196-56-9 ]

CAS No. :180196-56-9 MDL No. :MFCD20925820
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CKMCJNXERREXFB-IBTYICNHSA-N
M.W : 179.64 Pubchem ID :57463822
Synonyms :

Calculated chemistry of [ 180196-56-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.61
TPSA : 52.32 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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.36
Solubility : 7.78 mg/ml ; 0.0433 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 5.15 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.5
Solubility : 56.8 mg/ml ; 0.316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 180196-56-9 ]

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
[ 180196-56-9 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 61367-07-5

[ 61367-07-5 ]

Methyl trans-4-aminocyclohexanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 1212304-86-3

[ 1212304-86-3 ]

cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 61367-16-6

[ 61367-16-6 ]

cis-Methyl 4-aminocyclohexanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 62456-15-9

[ 62456-15-9 ]

trans-Methyl 4-aminocyclohexanecarboxylate

Similarity: 0.91

Chemical Structure| 1401333-04-7

[ 1401333-04-7 ]

(Z)-Methyl 4-aminoadamantane-1-carboxylate hydrochloride

Similarity: 0.89

Esters

Chemical Structure| 61367-07-5

[ 61367-07-5 ]

Methyl trans-4-aminocyclohexanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 1212304-86-3

[ 1212304-86-3 ]

cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 61367-16-6

[ 61367-16-6 ]

cis-Methyl 4-aminocyclohexanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 62456-15-9

[ 62456-15-9 ]

trans-Methyl 4-aminocyclohexanecarboxylate

Similarity: 0.91

Chemical Structure| 1401333-04-7

[ 1401333-04-7 ]

(Z)-Methyl 4-aminoadamantane-1-carboxylate hydrochloride

Similarity: 0.89

Amines

Chemical Structure| 61367-07-5

[ 61367-07-5 ]

Methyl trans-4-aminocyclohexanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 1212304-86-3

[ 1212304-86-3 ]

cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 61367-16-6

[ 61367-16-6 ]

cis-Methyl 4-aminocyclohexanecarboxylate hydrochloride

Similarity: 0.94

Chemical Structure| 62456-15-9

[ 62456-15-9 ]

trans-Methyl 4-aminocyclohexanecarboxylate

Similarity: 0.91

Chemical Structure| 1401333-04-7

[ 1401333-04-7 ]

(Z)-Methyl 4-aminoadamantane-1-carboxylate hydrochloride

Similarity: 0.89