Home Cart 0 Sign in  

[ CAS No. 72695-20-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72695-20-6
Chemical Structure| 72695-20-6
Structure of 72695-20-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 72695-20-6 ]

Related Doc. of [ 72695-20-6 ]

Alternatived Products of [ 72695-20-6 ]

Product Details of [ 72695-20-6 ]

CAS No. :72695-20-6 MDL No. :MFCD10700136
Formula : C8H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UXGOPUCDMKDIID-UHFFFAOYSA-N
M.W : 171.62 Pubchem ID :60145939
Synonyms :

Calculated chemistry of [ 72695-20-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.96
TPSA : 32.26 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.26 mg/ml ; 0.00736 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.43 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.694 mg/ml ; 0.00405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 72695-20-6 ]

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
[ 72695-20-6 ]

Alcohols

Chemical Structure| 14097-42-8

[ 14097-42-8 ]

2-Methyl-1,2,3,4-tetrahydroisoquinolin-5-ol

Similarity: 0.81

Chemical Structure| 14446-24-3

[ 14446-24-3 ]

1,2,3,4-Tetrahydroisoquinolin-6-ol

Similarity: 0.80

Chemical Structure| 59839-23-5

[ 59839-23-5 ]

1,2,3,4-Tetrahydroisoquinolin-6-ol hydrobrimide

Similarity: 0.79

Chemical Structure| 14097-39-3

[ 14097-39-3 ]

2-Methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

Similarity: 0.77

Chemical Structure| 366453-21-6

[ 366453-21-6 ]

4-Hydroxy-2,3-dihydroisoindol-1-one

Similarity: 0.75

Related Parent Nucleus of
[ 72695-20-6 ]

Indolines

Chemical Structure| 1203682-51-2

[ 1203682-51-2 ]

4-Methoxyisoindoline hydrochloride

Similarity: 0.89

Chemical Structure| 1159822-61-3

[ 1159822-61-3 ]

5-Methoxyisoindoline hydrochloride

Similarity: 0.85

Chemical Structure| 366453-21-6

[ 366453-21-6 ]

4-Hydroxy-2,3-dihydroisoindol-1-one

Similarity: 0.75

Chemical Structure| 50727-06-5

[ 50727-06-5 ]

5-Hydroxyisoindoline-1,3-dione

Similarity: 0.69

Chemical Structure| 366453-22-7

[ 366453-22-7 ]

4-Methoxyisoindolin-1-one

Similarity: 0.69