Home Cart 0 Sign in  
X

[ CAS No. 4865-84-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4865-84-3
Chemical Structure| 4865-84-3
Chemical Structure| 4865-84-3
Structure of 4865-84-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4865-84-3 ]

Related Doc. of [ 4865-84-3 ]

Alternatived Products of [ 4865-84-3 ]

Product Details of [ 4865-84-3 ]

CAS No. :4865-84-3 MDL No. :MFCD02180388
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BVSIAYQIMUUCRW-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :301729
Synonyms :

Calculated chemistry of [ 4865-84-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.55
TPSA : 63.33 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.49 mg/ml ; 0.00842 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.32 mg/ml ; 0.00748 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.362 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 4865-84-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4865-84-3 ]

* 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 [ 4865-84-3 ]
  • Downstream synthetic route of [ 4865-84-3 ]

[ 4865-84-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4865-84-3 ]
  • [ 68291-97-4 ]
Reference: [1] Patent: US2007/66830, 2007, A1, . Location in patent: Page/Page column 5
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4865-84-3 ]

Carboxylic Acids

Chemical Structure| 34173-03-0

[ 34173-03-0 ]

2-(5-Hydroxybenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.94

Chemical Structure| 34173-06-3

[ 34173-06-3 ]

2-(6-Hydroxy-1,2-benzisoxazol-3-yl)acetic Acid

Similarity: 0.92

Chemical Structure| 59899-91-1

[ 59899-91-1 ]

2-(5-Chlorobenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.91

Chemical Structure| 34172-93-5

[ 34172-93-5 ]

2-(7-Methylbenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.91

Chemical Structure| 34172-98-0

[ 34172-98-0 ]

2-(5-Methoxybenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.89

Related Parent Nucleus of
[ 4865-84-3 ]

Benzisoxazoles

Chemical Structure| 34173-03-0

[ 34173-03-0 ]

2-(5-Hydroxybenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.94

Chemical Structure| 59899-89-7

[ 59899-89-7 ]

Methyl 2-(benzo[d]isoxazol-3-yl)acetate

Similarity: 0.92

Chemical Structure| 34173-06-3

[ 34173-06-3 ]

2-(6-Hydroxy-1,2-benzisoxazol-3-yl)acetic Acid

Similarity: 0.92

Chemical Structure| 59899-91-1

[ 59899-91-1 ]

2-(5-Chlorobenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.91

Chemical Structure| 34172-93-5

[ 34172-93-5 ]

2-(7-Methylbenzo[d]isoxazol-3-yl)acetic acid

Similarity: 0.91