Home Cart 0 Sign in  

[ CAS No. 112811-65-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 112811-65-1
Chemical Structure| 112811-65-1
Structure of 112811-65-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 112811-65-1 ]

Related Doc. of [ 112811-65-1 ]

Alternatived Products of [ 112811-65-1 ]

Product Details of [ 112811-65-1 ]

CAS No. :112811-65-1 MDL No. :MFCD00153201
Formula : C8H5F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YVJHZWWMKFQKDC-UHFFFAOYSA-N
M.W : 206.12 Pubchem ID :2733970
Synonyms :

Calculated chemistry of [ 112811-65-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.77
TPSA : 46.53 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.846 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.0 mg/ml ; 0.00486 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.372 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 112811-65-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112811-65-1 ]

* 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 [ 112811-65-1 ]
  • Downstream synthetic route of [ 112811-65-1 ]

[ 112811-65-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1116-76-3 ]
  • [ 28889-41-0 ]
  • [ 112811-65-1 ]
Reference: [1] Patent: US5523476, 1996, A,
  • 2
  • [ 112811-64-0 ]
  • [ 112811-65-1 ]
Reference: [1] Patent: US4997943, 1991, A,
[2] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 5, p. 2558 - 2569
[3] Patent: US4980470, 1990, A,
  • 3
  • [ 112811-63-9 ]
  • [ 112811-65-1 ]
Reference: [1] Patent: US4997943, 1991, A,
[2] Patent: US4980470, 1990, A,
  • 4
  • [ 136897-64-8 ]
  • [ 112811-65-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4478 - 4487
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 19, p. 4693 - 4709
  • 5
  • [ 13332-24-6 ]
  • [ 112811-65-1 ]
Reference: [1] Patent: US4980470, 1990, A,
  • 6
  • [ 112811-65-1 ]
  • [ 112811-71-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2006, vol. 41, # 12, p. 1478 - 1493
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4478 - 4487
[3] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 4, p. 948 - 956
[4] Patent: EP2957561, 2015, A1,
[5] Patent: US4980470, 1990, A,
  • 7
  • [ 112811-65-1 ]
  • [ 112811-72-0 ]
Reference: [1] Patent: US4980470, 1990, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 112811-65-1 ]

Fluorinated Building Blocks

Chemical Structure| 886498-30-2

[ 886498-30-2 ]

2,6-Difluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 137654-20-7

[ 137654-20-7 ]

2-Fluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 958991-48-5

[ 958991-48-5 ]

Methyl 2-fluoro-3-methoxybenzoate

Similarity: 0.86

Chemical Structure| 319-60-8

[ 319-60-8 ]

3,5-Difluoro-4-methoxybenzoic acid

Similarity: 0.86

Chemical Structure| 1214324-64-7

[ 1214324-64-7 ]

Methyl 2-fluoro-3-hydroxybenzoate

Similarity: 0.82

Aryls

Chemical Structure| 886498-30-2

[ 886498-30-2 ]

2,6-Difluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 137654-20-7

[ 137654-20-7 ]

2-Fluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 958991-48-5

[ 958991-48-5 ]

Methyl 2-fluoro-3-methoxybenzoate

Similarity: 0.86

Chemical Structure| 319-60-8

[ 319-60-8 ]

3,5-Difluoro-4-methoxybenzoic acid

Similarity: 0.86

Chemical Structure| 1214324-64-7

[ 1214324-64-7 ]

Methyl 2-fluoro-3-hydroxybenzoate

Similarity: 0.82

Ethers

Chemical Structure| 886498-30-2

[ 886498-30-2 ]

2,6-Difluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 137654-20-7

[ 137654-20-7 ]

2-Fluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 958991-48-5

[ 958991-48-5 ]

Methyl 2-fluoro-3-methoxybenzoate

Similarity: 0.86

Chemical Structure| 319-60-8

[ 319-60-8 ]

3,5-Difluoro-4-methoxybenzoic acid

Similarity: 0.86

Chemical Structure| 1003709-67-8

[ 1003709-67-8 ]

4-Methoxy-2,3,5-trifluorobenzoic acid

Similarity: 0.82

Carboxylic Acids

Chemical Structure| 886498-30-2

[ 886498-30-2 ]

2,6-Difluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 137654-20-7

[ 137654-20-7 ]

2-Fluoro-3-methoxybenzoic acid

Similarity: 0.89

Chemical Structure| 319-60-8

[ 319-60-8 ]

3,5-Difluoro-4-methoxybenzoic acid

Similarity: 0.86

Chemical Structure| 1003709-67-8

[ 1003709-67-8 ]

4-Methoxy-2,3,5-trifluorobenzoic acid

Similarity: 0.82

Chemical Structure| 123843-65-2

[ 123843-65-2 ]

2,6-Difluoro-4-methoxybenzoic acid

Similarity: 0.81