Home Cart 0 Sign in  
X

[ CAS No. 53072-18-7 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 53072-18-7
Chemical Structure| 53072-18-7
Chemical Structure| 53072-18-7
Structure of 53072-18-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 53072-18-7 ]

Related Doc. of [ 53072-18-7 ]

Alternatived Products of [ 53072-18-7 ]

Product Details of [ 53072-18-7 ]

CAS No. :53072-18-7 MDL No. :MFCD01631452
Formula : C7H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :HLUZGUMMQYQHKJ-UHFFFAOYSA-N
M.W :180.10 g/mol Pubchem ID :2734080
Synonyms :

Calculated chemistry of [ 53072-18-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.4
TPSA : 20.23 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 2.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.22 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 6.1 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0818 mg/ml ; 0.000454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 53072-18-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53072-18-7 ]

* 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 [ 53072-18-7 ]
  • Downstream synthetic route of [ 53072-18-7 ]

[ 53072-18-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 440-60-8 ]
  • [ 53072-18-7 ]
Reference: [1] Heterocycles, 1990, vol. 31, # 1, p. 87 - 95
  • 2
  • [ 67-56-1 ]
  • [ 363-72-4 ]
  • [ 4084-38-2 ]
  • [ 464-72-2 ]
  • [ 53072-18-7 ]
Reference: [1] Tetrahedron, 1991, vol. 47, # 27, p. 5029 - 5042
Historical Records

Related Functional Groups of
[ 53072-18-7 ]

Fluorinated Building Blocks

Chemical Structure| 85118-05-4

[ 85118-05-4 ]

(3,4-Difluorophenyl)methanol

Similarity: 0.87

Chemical Structure| 456-47-3

[ 456-47-3 ]

3-Fluorobenzyl alcohol

Similarity: 0.82

Chemical Structure| 459-56-3

[ 459-56-3 ]

(4-Fluorophenyl)methanol

Similarity: 0.79

Chemical Structure| 19064-18-7

[ 19064-18-7 ]

(2,6-Difluorophenyl)methanol

Similarity: 0.79

Chemical Structure| 75853-18-8

[ 75853-18-8 ]

2,3-Difluorobenzyl alcohol

Similarity: 0.79

Aryls

Chemical Structure| 85118-05-4

[ 85118-05-4 ]

(3,4-Difluorophenyl)methanol

Similarity: 0.87

Chemical Structure| 456-47-3

[ 456-47-3 ]

3-Fluorobenzyl alcohol

Similarity: 0.82

Chemical Structure| 459-56-3

[ 459-56-3 ]

(4-Fluorophenyl)methanol

Similarity: 0.79

Chemical Structure| 19064-18-7

[ 19064-18-7 ]

(2,6-Difluorophenyl)methanol

Similarity: 0.79

Chemical Structure| 75853-18-8

[ 75853-18-8 ]

2,3-Difluorobenzyl alcohol

Similarity: 0.79

Alcohols

Chemical Structure| 85118-05-4

[ 85118-05-4 ]

(3,4-Difluorophenyl)methanol

Similarity: 0.87

Chemical Structure| 456-47-3

[ 456-47-3 ]

3-Fluorobenzyl alcohol

Similarity: 0.82

Chemical Structure| 459-56-3

[ 459-56-3 ]

(4-Fluorophenyl)methanol

Similarity: 0.79

Chemical Structure| 19064-18-7

[ 19064-18-7 ]

(2,6-Difluorophenyl)methanol

Similarity: 0.79

Chemical Structure| 75853-18-8

[ 75853-18-8 ]

2,3-Difluorobenzyl alcohol

Similarity: 0.79