Home Cart 0 Sign in  
X

[ CAS No. 742081-03-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 742081-03-4
Chemical Structure| 742081-03-4
Chemical Structure| 742081-03-4
Structure of 742081-03-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 742081-03-4 ]

Related Doc. of [ 742081-03-4 ]

Alternatived Products of [ 742081-03-4 ]

Product Details of [ 742081-03-4 ]

CAS No. :742081-03-4 MDL No. :MFCD12547504
Formula : C9H9IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VBULVYTZMDVWSK-UHFFFAOYSA-N
M.W : 276.07 Pubchem ID :23091875
Synonyms :

Calculated chemistry of [ 742081-03-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.05
TPSA : 37.3 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0635 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.148 mg/ml ; 0.000536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0885 mg/ml ; 0.000321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.79

Safety of [ 742081-03-4 ]

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
[ 742081-03-4 ]

Aryls

Chemical Structure| 133232-56-1

[ 133232-56-1 ]

3-Iodo-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 54811-50-6

[ 54811-50-6 ]

2-Iodo-6-methylbenzoic acid

Similarity: 0.95

Chemical Structure| 6937-34-4

[ 6937-34-4 ]

3-Iodophthalic acid

Similarity: 0.95

Chemical Structure| 54811-38-0

[ 54811-38-0 ]

5-Iodo-2-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 133232-58-3

[ 133232-58-3 ]

4-Iodo-2-methylbenzoic acid

Similarity: 0.92

Carboxylic Acids

Chemical Structure| 133232-56-1

[ 133232-56-1 ]

3-Iodo-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 54811-50-6

[ 54811-50-6 ]

2-Iodo-6-methylbenzoic acid

Similarity: 0.95

Chemical Structure| 6937-34-4

[ 6937-34-4 ]

3-Iodophthalic acid

Similarity: 0.95

Chemical Structure| 54811-38-0

[ 54811-38-0 ]

5-Iodo-2-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 133232-58-3

[ 133232-58-3 ]

4-Iodo-2-methylbenzoic acid

Similarity: 0.92

Iodides

Chemical Structure| 133232-56-1

[ 133232-56-1 ]

3-Iodo-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 54811-50-6

[ 54811-50-6 ]

2-Iodo-6-methylbenzoic acid

Similarity: 0.95

Chemical Structure| 6937-34-4

[ 6937-34-4 ]

3-Iodophthalic acid

Similarity: 0.95

Chemical Structure| 54811-38-0

[ 54811-38-0 ]

5-Iodo-2-methylbenzoic acid

Similarity: 0.92

Chemical Structure| 133232-58-3

[ 133232-58-3 ]

4-Iodo-2-methylbenzoic acid

Similarity: 0.92