Home Cart 0 Sign in  
X

[ CAS No. 5538-51-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 5538-51-2
Chemical Structure| 5538-51-2
Chemical Structure| 5538-51-2
Structure of 5538-51-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5538-51-2 ]

Related Doc. of [ 5538-51-2 ]

Alternatived Products of [ 5538-51-2 ]

Product Details of [ 5538-51-2 ]

CAS No. :5538-51-2 MDL No. :MFCD00000663
Formula : C9H7ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DSGKWFGEUBCEIE-UHFFFAOYSA-N
M.W :198.60 Pubchem ID :79668
Synonyms :

Calculated chemistry of [ 5538-51-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.12
TPSA : 43.37 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.52 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.384 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.18 mg/ml ; 0.000906 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 5538-51-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5538-51-2 ]

* 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 [ 5538-51-2 ]
  • Downstream synthetic route of [ 5538-51-2 ]

[ 5538-51-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 5538-51-2 ]
  • [ 1076-38-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 6, p. 511
  • 2
  • [ 121-66-4 ]
  • [ 5538-51-2 ]
  • [ 55981-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 1978, vol. 13, # 6, p. 539 - 543
  • 3
  • [ 5538-51-2 ]
  • [ 1466-82-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 933
  • 4
  • [ 50-78-2 ]
  • [ 5538-51-2 ]
  • [ 1466-82-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 933
  • 5
  • [ 69-72-7 ]
  • [ 5538-51-2 ]
  • [ 530-75-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1115
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 928
  • 6
  • [ 5538-51-2 ]
  • [ 19311-91-2 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1955, vol. 45, p. 205,213
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 5538-51-2 ]

Aryls

Chemical Structure| 62814-09-9

[ 62814-09-9 ]

4-(Chlorocarbonyl)-3-hydroxyphenyl acetate

Similarity: 0.98

Chemical Structure| 104989-01-7

[ 104989-01-7 ]

2-(Chlorocarbonyl)phenyl propionate

Similarity: 0.94

Chemical Structure| 109987-15-7

[ 109987-15-7 ]

2-(Chlorocarbonyl)-3-methylphenyl acetate

Similarity: 0.92

Chemical Structure| 42926-52-3

[ 42926-52-3 ]

2-Ethoxybenzoyl chloride

Similarity: 0.92

Chemical Structure| 90510-23-9

[ 90510-23-9 ]

2-(Chlorocarbonyl)phenyl 2-hydroxybenzoate

Similarity: 0.91

Chlorides

Chemical Structure| 62814-09-9

[ 62814-09-9 ]

4-(Chlorocarbonyl)-3-hydroxyphenyl acetate

Similarity: 0.98

Chemical Structure| 104989-01-7

[ 104989-01-7 ]

2-(Chlorocarbonyl)phenyl propionate

Similarity: 0.94

Chemical Structure| 109987-15-7

[ 109987-15-7 ]

2-(Chlorocarbonyl)-3-methylphenyl acetate

Similarity: 0.92

Chemical Structure| 42926-52-3

[ 42926-52-3 ]

2-Ethoxybenzoyl chloride

Similarity: 0.92

Chemical Structure| 90510-23-9

[ 90510-23-9 ]

2-(Chlorocarbonyl)phenyl 2-hydroxybenzoate

Similarity: 0.91

Acyl Chlorides

Chemical Structure| 62814-09-9

[ 62814-09-9 ]

4-(Chlorocarbonyl)-3-hydroxyphenyl acetate

Similarity: 0.98

Chemical Structure| 104989-01-7

[ 104989-01-7 ]

2-(Chlorocarbonyl)phenyl propionate

Similarity: 0.94

Chemical Structure| 109987-15-7

[ 109987-15-7 ]

2-(Chlorocarbonyl)-3-methylphenyl acetate

Similarity: 0.92

Chemical Structure| 42926-52-3

[ 42926-52-3 ]

2-Ethoxybenzoyl chloride

Similarity: 0.92

Chemical Structure| 90510-23-9

[ 90510-23-9 ]

2-(Chlorocarbonyl)phenyl 2-hydroxybenzoate

Similarity: 0.91

Esters

Chemical Structure| 62814-09-9

[ 62814-09-9 ]

4-(Chlorocarbonyl)-3-hydroxyphenyl acetate

Similarity: 0.98

Chemical Structure| 104989-01-7

[ 104989-01-7 ]

2-(Chlorocarbonyl)phenyl propionate

Similarity: 0.94

Chemical Structure| 109987-15-7

[ 109987-15-7 ]

2-(Chlorocarbonyl)-3-methylphenyl acetate

Similarity: 0.92

Chemical Structure| 90510-23-9

[ 90510-23-9 ]

2-(Chlorocarbonyl)phenyl 2-hydroxybenzoate

Similarity: 0.91