Home Cart 0 Sign in  
X

[ CAS No. 1123172-89-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1123172-89-3
Chemical Structure| 1123172-89-3
Chemical Structure| 1123172-89-3
Structure of 1123172-89-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1123172-89-3 ]

Related Doc. of [ 1123172-89-3 ]

Alternatived Products of [ 1123172-89-3 ]

Product Details of [ 1123172-89-3 ]

CAS No. :1123172-89-3 MDL No. :MFCD18633079
Formula : C7H5F2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MWMXVSGWUYOLQS-UHFFFAOYSA-N
M.W : 189.12 Pubchem ID :55271003
Synonyms :

Calculated chemistry of [ 1123172-89-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.31
TPSA : 66.05 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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.4 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.69 mg/ml ; 0.00894 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.28 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1123172-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1123172-89-3 ]

* 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 [ 1123172-89-3 ]
  • Downstream synthetic route of [ 1123172-89-3 ]

[ 1123172-89-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1123172-87-1 ]
  • [ 1123172-89-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3364 - 3386
[2] Patent: US2009/54427, 2009, A1, . Location in patent: Page/Page column 28
  • 2
  • [ 1123172-88-2 ]
  • [ 1123172-89-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3364 - 3386
  • 3
  • [ 147808-42-2 ]
  • [ 1123172-89-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3364 - 3386
  • 4
  • [ 67567-26-4 ]
  • [ 1123172-89-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3364 - 3386
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1123172-89-3 ]

Fluorinated Building Blocks

Chemical Structure| 932373-92-7

[ 932373-92-7 ]

1,3-Difluoro-5-methyl-2-nitrobenzene

Similarity: 0.92

Chemical Structure| 20274-69-5

[ 20274-69-5 ]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.90

Chemical Structure| 946126-95-0

[ 946126-95-0 ]

(2-Fluoro-3-nitrophenyl)methanol

Similarity: 0.88

Chemical Structure| 1131580-60-3

[ 1131580-60-3 ]

3,5-Difluoro-4-nitrobenzoic acid

Similarity: 0.86

Chemical Structure| 1214323-11-1

[ 1214323-11-1 ]

(3-Fluoro-2-nitrophenyl)methanol

Similarity: 0.85

Aryls

Chemical Structure| 932373-92-7

[ 932373-92-7 ]

1,3-Difluoro-5-methyl-2-nitrobenzene

Similarity: 0.92

Chemical Structure| 20274-69-5

[ 20274-69-5 ]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.90

Chemical Structure| 946126-95-0

[ 946126-95-0 ]

(2-Fluoro-3-nitrophenyl)methanol

Similarity: 0.88

Chemical Structure| 1131580-60-3

[ 1131580-60-3 ]

3,5-Difluoro-4-nitrobenzoic acid

Similarity: 0.86

Chemical Structure| 1214323-11-1

[ 1214323-11-1 ]

(3-Fluoro-2-nitrophenyl)methanol

Similarity: 0.85

Alcohols

Chemical Structure| 20274-69-5

[ 20274-69-5 ]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.90

Chemical Structure| 946126-95-0

[ 946126-95-0 ]

(2-Fluoro-3-nitrophenyl)methanol

Similarity: 0.88

Chemical Structure| 1214323-11-1

[ 1214323-11-1 ]

(3-Fluoro-2-nitrophenyl)methanol

Similarity: 0.85

Chemical Structure| 1613329-94-4

[ 1613329-94-4 ]

(6-Fluoro-2-methyl-3-nitrophenyl)methanol

Similarity: 0.81

Chemical Structure| 63878-73-9

[ 63878-73-9 ]

(2-Fluoro-5-nitrophenyl)methanol

Similarity: 0.79

Nitroes

Chemical Structure| 932373-92-7

[ 932373-92-7 ]

1,3-Difluoro-5-methyl-2-nitrobenzene

Similarity: 0.92

Chemical Structure| 20274-69-5

[ 20274-69-5 ]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.90

Chemical Structure| 946126-95-0

[ 946126-95-0 ]

(2-Fluoro-3-nitrophenyl)methanol

Similarity: 0.88

Chemical Structure| 1131580-60-3

[ 1131580-60-3 ]

3,5-Difluoro-4-nitrobenzoic acid

Similarity: 0.86

Chemical Structure| 1214323-11-1

[ 1214323-11-1 ]

(3-Fluoro-2-nitrophenyl)methanol

Similarity: 0.85