Home Cart 0 Sign in  
X

[ CAS No. 816449-67-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 816449-67-9
Chemical Structure| 816449-67-9
Chemical Structure| 816449-67-9
Structure of 816449-67-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 816449-67-9 ]

Related Doc. of [ 816449-67-9 ]

Alternatived Products of [ 816449-67-9 ]

Product Details of [ 816449-67-9 ]

CAS No. :816449-67-9 MDL No. :MFCD20659871
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IMJHSBTXOXRZBD-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :58938149
Synonyms :

Calculated chemistry of [ 816449-67-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.49
TPSA : 57.53 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 4.81 mg/ml ; 0.0283 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 6.12 mg/ml ; 0.036 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.27 mg/ml ; 0.0134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 816449-67-9 ]

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:
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 816449-67-9 ]

Fluorinated Building Blocks

Chemical Structure| 455-40-3

[ 455-40-3 ]

3,5-Difluorobenzoic acid

Similarity: 0.98

Chemical Structure| 455-38-9

[ 455-38-9 ]

3-Fluorobenzoic acid

Similarity: 0.98

Chemical Structure| 456-22-4

[ 456-22-4 ]

4-Fluorobenzoic acid

Similarity: 0.98

Chemical Structure| 183237-86-7

[ 183237-86-7 ]

4,5-Difluoro-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 350-28-7

[ 350-28-7 ]

3-Fluoro-4-methylbenzoic acid

Similarity: 0.95

Aryls

Chemical Structure| 455-40-3

[ 455-40-3 ]

3,5-Difluorobenzoic acid

Similarity: 0.98

Chemical Structure| 455-38-9

[ 455-38-9 ]

3-Fluorobenzoic acid

Similarity: 0.98

Chemical Structure| 456-22-4

[ 456-22-4 ]

4-Fluorobenzoic acid

Similarity: 0.98

Chemical Structure| 183237-86-7

[ 183237-86-7 ]

4,5-Difluoro-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 350-28-7

[ 350-28-7 ]

3-Fluoro-4-methylbenzoic acid

Similarity: 0.95

Alcohols

Chemical Structure| 937636-18-5

[ 937636-18-5 ]

Methyl 3-fluoro-4-(hydroxymethyl)benzoate

Similarity: 0.83

Chemical Structure| 3006-96-0

[ 3006-96-0 ]

4-(Hydroxymethyl)benzoic acid

Similarity: 0.74

Chemical Structure| 456-47-3

[ 456-47-3 ]

3-Fluorobenzyl alcohol

Similarity: 0.74

Chemical Structure| 28286-79-5

[ 28286-79-5 ]

3-(Hydroxymethyl)benzoic acid

Similarity: 0.74

Chemical Structure| 395-05-1

[ 395-05-1 ]

2-(3-Fluorophenyl)-2-hydroxyacetic acid

Similarity: 0.72

Carboxylic Acids

Chemical Structure| 455-40-3

[ 455-40-3 ]

3,5-Difluorobenzoic acid

Similarity: 0.98

Chemical Structure| 455-38-9

[ 455-38-9 ]

3-Fluorobenzoic acid

Similarity: 0.98

Chemical Structure| 456-22-4

[ 456-22-4 ]

4-Fluorobenzoic acid

Similarity: 0.98

Chemical Structure| 183237-86-7

[ 183237-86-7 ]

4,5-Difluoro-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 350-28-7

[ 350-28-7 ]

3-Fluoro-4-methylbenzoic acid

Similarity: 0.95