Home Cart 0 Sign in  
X

[ CAS No. 1951-36-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1951-36-6
Chemical Structure| 1951-36-6
Chemical Structure| 1951-36-6
Structure of 1951-36-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1951-36-6 ]

Related Doc. of [ 1951-36-6 ]

Alternatived Products of [ 1951-36-6 ]

Product Details of [ 1951-36-6 ]

CAS No. :1951-36-6 MDL No. :MFCD22055335
Formula : C8H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PIWMYUGNZBJTID-UHFFFAOYSA-N
M.W : 166.13 Pubchem ID :11084236
Synonyms :

Calculated chemistry of [ 1951-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.26
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.14 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -2.4
Solubility : 0.654 mg/ml ; 0.00394 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 12.1 mg/ml ; 0.0729 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 1951-36-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1951-36-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1951-36-6 ]
  • Downstream synthetic route of [ 1951-36-6 ]

[ 1951-36-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1951-36-6 ]
  • [ 77-78-1 ]
  • [ 7310-97-6 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1955, vol. 9, p. 743,747
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1951-36-6 ]

Aryls

Chemical Structure| 3328-69-6

[ 3328-69-6 ]

2-Hydroxyisophthalaldehyde

Similarity: 0.97

Chemical Structure| 7310-95-4

[ 7310-95-4 ]

2-Hydroxy-5-methylisophthalaldehyde

Similarity: 0.97

Chemical Structure| 387-46-2

[ 387-46-2 ]

2,6-Dihydroxybenzaldehyde

Similarity: 0.95

Chemical Structure| 487-70-7

[ 487-70-7 ]

2,4,6-Trihydroxybenzaldehyde

Similarity: 0.95

Chemical Structure| 34374-88-4

[ 34374-88-4 ]

2,4,6-Trihydroxybenzene-1,3,5-tricarbaldehyde

Similarity: 0.95

Aldehydes

Chemical Structure| 3328-69-6

[ 3328-69-6 ]

2-Hydroxyisophthalaldehyde

Similarity: 0.97

Chemical Structure| 7310-95-4

[ 7310-95-4 ]

2-Hydroxy-5-methylisophthalaldehyde

Similarity: 0.97

Chemical Structure| 387-46-2

[ 387-46-2 ]

2,6-Dihydroxybenzaldehyde

Similarity: 0.95

Chemical Structure| 487-70-7

[ 487-70-7 ]

2,4,6-Trihydroxybenzaldehyde

Similarity: 0.95

Chemical Structure| 34374-88-4

[ 34374-88-4 ]

2,4,6-Trihydroxybenzene-1,3,5-tricarbaldehyde

Similarity: 0.95