Home Cart 0 Sign in  
X

[ CAS No. 705240-99-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 705240-99-9
Chemical Structure| 705240-99-9
Chemical Structure| 705240-99-9
Structure of 705240-99-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 705240-99-9 ]

Related Doc. of [ 705240-99-9 ]

Alternatived Products of [ 705240-99-9 ]

Product Details of [ 705240-99-9 ]

CAS No. :705240-99-9 MDL No. :MFCD11036405
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LTCIAYCHYFURKB-UHFFFAOYSA-N
M.W :165.19 Pubchem ID :18794338
Synonyms :

Calculated chemistry of [ 705240-99-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.36
TPSA : 63.32 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.59
Solubility : 4.21 mg/ml ; 0.0255 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.37 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.05 mg/ml ; 0.00638 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 705240-99-9 ]

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

Related Functional Groups of
[ 705240-99-9 ]

Aryls

Chemical Structure| 1197-55-3

[ 1197-55-3 ]

4-Aminophenylacetic acid

Similarity: 0.93

Chemical Structure| 2393-17-1

[ 2393-17-1 ]

3-(4-Aminophenyl)propionic acid

Similarity: 0.86

Chemical Structure| 15118-60-2

[ 15118-60-2 ]

4-(4-Aminophenyl)butanoic acid

Similarity: 0.86

Chemical Structure| 49851-36-7

[ 49851-36-7 ]

Methyl 2-(2-aminophenyl)acetate hydrochloride

Similarity: 0.86

Chemical Structure| 1664-54-6

[ 1664-54-6 ]

3-(3-Aminophenyl)propanoic acid

Similarity: 0.84

Amines

Chemical Structure| 1197-55-3

[ 1197-55-3 ]

4-Aminophenylacetic acid

Similarity: 0.93

Chemical Structure| 2393-17-1

[ 2393-17-1 ]

3-(4-Aminophenyl)propionic acid

Similarity: 0.86

Chemical Structure| 15118-60-2

[ 15118-60-2 ]

4-(4-Aminophenyl)butanoic acid

Similarity: 0.86

Chemical Structure| 49851-36-7

[ 49851-36-7 ]

Methyl 2-(2-aminophenyl)acetate hydrochloride

Similarity: 0.86

Chemical Structure| 1664-54-6

[ 1664-54-6 ]

3-(3-Aminophenyl)propanoic acid

Similarity: 0.84

Carboxylic Acids

Chemical Structure| 1197-55-3

[ 1197-55-3 ]

4-Aminophenylacetic acid

Similarity: 0.93

Chemical Structure| 2393-17-1

[ 2393-17-1 ]

3-(4-Aminophenyl)propionic acid

Similarity: 0.86

Chemical Structure| 15118-60-2

[ 15118-60-2 ]

4-(4-Aminophenyl)butanoic acid

Similarity: 0.86

Chemical Structure| 1664-54-6

[ 1664-54-6 ]

3-(3-Aminophenyl)propanoic acid

Similarity: 0.84

Chemical Structure| 29644-97-1

[ 29644-97-1 ]

2-(4-Aminophenyl)butanoic acid

Similarity: 0.83