Home Cart 0 Sign in  
X

[ CAS No. 113209-90-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 113209-90-8
Chemical Structure| 113209-90-8
Chemical Structure| 113209-90-8
Structure of 113209-90-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 113209-90-8 ]

Related Doc. of [ 113209-90-8 ]

Alternatived Products of [ 113209-90-8 ]
Product Citations

Product Details of [ 113209-90-8 ]

CAS No. :113209-90-8 MDL No. :MFCD09953777
Formula : C6H5ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :VYGKQYHESCOCGJ-UHFFFAOYSA-N
M.W : 161.56 Pubchem ID :19791208
Synonyms :

Calculated chemistry of [ 113209-90-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.33
TPSA : 33.12 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 3.38 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 16.0 mg/ml ; 0.099 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.295 mg/ml ; 0.00182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 113209-90-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 113209-90-8 ]

* 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 [ 113209-90-8 ]
  • Downstream synthetic route of [ 113209-90-8 ]

[ 113209-90-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 113209-89-5 ]
  • [ 113209-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1970 - 1977
[2] Patent: US5250527, 1993, A,
  • 2
  • [ 108-24-7 ]
  • [ 113209-89-5 ]
  • [ 113209-90-8 ]
Reference: [1] Patent: EP2080761, 2009, A1, . Location in patent: Page/Page column 35
  • 3
  • [ 80287-53-2 ]
  • [ 113209-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1970 - 1977
  • 4
  • [ 31181-53-0 ]
  • [ 113209-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1970 - 1977
  • 5
  • [ 45673-79-8 ]
  • [ 113209-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1970 - 1977
  • 6
  • [ 113209-88-4 ]
  • [ 113209-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1970 - 1977
  • 7
  • [ 108-24-7 ]
  • [ 113209-89-5 ]
  • [ 113209-90-8 ]
Reference: [1] Patent: EP2080761, 2009, A1, . Location in patent: Page/Page column 35
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 113209-90-8 ]

Fluorinated Building Blocks

Chemical Structure| 802325-29-7

[ 802325-29-7 ]

(5-Fluoropyridin-2-yl)methanol

Similarity: 0.78

Chemical Structure| 189281-48-9

[ 189281-48-9 ]

2,4-Dichloro-5-fluoropyridine

Similarity: 0.70

Chemical Structure| 851386-40-8

[ 851386-40-8 ]

4-Chloro-2,5-difluoropyridine

Similarity: 0.70

Chemical Structure| 128073-01-8

[ 128073-01-8 ]

3-Chloro-5-fluoropicolinic acid

Similarity: 0.70

Chemical Structure| 31181-53-0

[ 31181-53-0 ]

5-Fluoro-2-methylpyridine

Similarity: 0.67

Chlorides

Chemical Structure| 63071-10-3

[ 63071-10-3 ]

(4-Chloropyridin-2-yl)methanol

Similarity: 0.78

Chemical Structure| 189281-48-9

[ 189281-48-9 ]

2,4-Dichloro-5-fluoropyridine

Similarity: 0.70

Chemical Structure| 851386-40-8

[ 851386-40-8 ]

4-Chloro-2,5-difluoropyridine

Similarity: 0.70

Chemical Structure| 128073-01-8

[ 128073-01-8 ]

3-Chloro-5-fluoropicolinic acid

Similarity: 0.70

Chemical Structure| 5470-22-4

[ 5470-22-4 ]

4-Chloropicolinic acid

Similarity: 0.70

Alcohols

Chemical Structure| 63071-10-3

[ 63071-10-3 ]

(4-Chloropyridin-2-yl)methanol

Similarity: 0.78

Chemical Structure| 802325-29-7

[ 802325-29-7 ]

(5-Fluoropyridin-2-yl)methanol

Similarity: 0.78

Chemical Structure| 150054-50-5

[ 150054-50-5 ]

(4-Chloro-3,5-dimethylpyridin-2-yl)methanol

Similarity: 0.66

Chemical Structure| 209526-98-7

[ 209526-98-7 ]

(5-Chloropyridin-2-yl)methanol

Similarity: 0.66

Chemical Structure| 126053-15-4

[ 126053-15-4 ]

4-Chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

Similarity: 0.64

Related Parent Nucleus of
[ 113209-90-8 ]

Pyridines

Chemical Structure| 63071-10-3

[ 63071-10-3 ]

(4-Chloropyridin-2-yl)methanol

Similarity: 0.78

Chemical Structure| 802325-29-7

[ 802325-29-7 ]

(5-Fluoropyridin-2-yl)methanol

Similarity: 0.78

Chemical Structure| 189281-48-9

[ 189281-48-9 ]

2,4-Dichloro-5-fluoropyridine

Similarity: 0.70

Chemical Structure| 851386-40-8

[ 851386-40-8 ]

4-Chloro-2,5-difluoropyridine

Similarity: 0.70

Chemical Structure| 128073-01-8

[ 128073-01-8 ]

3-Chloro-5-fluoropicolinic acid

Similarity: 0.70