Home Cart 0 Sign in  
X

[ CAS No. 90484-22-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 90484-22-3
Chemical Structure| 90484-22-3
Chemical Structure| 90484-22-3
Structure of 90484-22-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 90484-22-3 ]

Related Doc. of [ 90484-22-3 ]

Alternatived Products of [ 90484-22-3 ]

Product Details of [ 90484-22-3 ]

CAS No. :90484-22-3 MDL No. :MFCD10000617
Formula : C9H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QMHILIQFOBNARN-UHFFFAOYSA-N
M.W : 162.14 Pubchem ID :13307983
Synonyms :

Calculated chemistry of [ 90484-22-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 50.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.513 mg/ml ; 0.00316 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.478 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.363 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 90484-22-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90484-22-3 ]

* 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 [ 90484-22-3 ]
  • Downstream synthetic route of [ 90484-22-3 ]

[ 90484-22-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 99517-45-0 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 16, p. 3094 - 3105
[2] Journal of Chemical Research, Miniprint, 1991, # 3, p. 581 - 594
[3] Patent: US6303593, 2001, B1,
[4] Patent: US4829067, 1989, A,
  • 2
  • [ 95333-14-5 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 9, p. 1479 - 1486
  • 3
  • [ 91715-56-9 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 16, p. 3094 - 3105
  • 4
  • [ 31456-98-1 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 16, p. 3094 - 3105
  • 5
  • [ 17059-52-8 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 9, p. 1479 - 1486
  • 6
  • [ 95333-19-0 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 9, p. 1479 - 1486
  • 7
  • [ 95333-18-9 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 9, p. 1479 - 1486
  • 8
  • [ 95-48-7 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 9, p. 1479 - 1486
  • 9
  • [ 35700-40-4 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 3, p. 581 - 594
  • 10
  • [ 123266-63-7 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 3, p. 581 - 594
  • 11
  • [ 133844-95-8 ]
  • [ 90484-22-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 3, p. 581 - 594
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 90484-22-3 ]

Carboxylic Acids

Chemical Structure| 90721-27-0

[ 90721-27-0 ]

Benzofuran-5-carboxylic acid

Similarity: 0.92

Chemical Structure| 35461-99-5

[ 35461-99-5 ]

3-(Furan-2-yl)benzoic acid

Similarity: 0.92

Chemical Structure| 77095-51-3

[ 77095-51-3 ]

Benzofuran-6-carboxylic acid

Similarity: 0.92

Chemical Structure| 2100-31-4

[ 2100-31-4 ]

2-Propoxybenzoic acid

Similarity: 0.89

Chemical Structure| 16094-44-3

[ 16094-44-3 ]

5-(Benzyloxy)-2-hydroxybenzoic acid

Similarity: 0.89

Related Parent Nucleus of
[ 90484-22-3 ]

Benzofurans

Chemical Structure| 90721-27-0

[ 90721-27-0 ]

Benzofuran-5-carboxylic acid

Similarity: 0.92

Chemical Structure| 77095-51-3

[ 77095-51-3 ]

Benzofuran-6-carboxylic acid

Similarity: 0.92

Chemical Structure| 41019-56-1

[ 41019-56-1 ]

Methyl benzofuran-4-carboxylate

Similarity: 0.89

Chemical Structure| 588703-29-1

[ 588703-29-1 ]

Methyl benzofuran-6-carboxylate

Similarity: 0.89

Chemical Structure| 166599-84-4

[ 166599-84-4 ]

Benzofuran-4-carboxylic acid

Similarity: 0.87