Home Cart 0 Sign in  

[ CAS No. 880874-38-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 880874-38-4
Chemical Structure| 880874-38-4
Structure of 880874-38-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 880874-38-4 ]

Related Doc. of [ 880874-38-4 ]

Alternatived Products of [ 880874-38-4 ]

Product Details of [ 880874-38-4 ]

CAS No. :880874-38-4 MDL No. :MFCD05663142
Formula : C7H7FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 170.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 880874-38-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 40.51
TPSA : 76.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.72 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 3.28 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.67 mg/ml ; 0.0216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 880874-38-4 ]

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 [ 880874-38-4 ]

* 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 [ 880874-38-4 ]
  • Downstream synthetic route of [ 880874-38-4 ]

[ 880874-38-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 82380-18-5 ]
  • [ 880874-38-4 ]
YieldReaction ConditionsOperation in experiment
82% With hydroxylamine In methanol; water at 20℃; for 3 h; Heating / reflux At room temperature, 139 g (2.1 mol) of 50percent hydroxylamine aqueous solution was added dropwise to a methanol solution of 144.0 g (1.05 mol) of 2-fluoro-4-cyanophenol. Temperature of the reaction system was gradually increased and stirred under reflux for 3 hours. After the reaction, this was ice-cooled, and cool water was added to the reaction system to effect precipitation of crystals. The thus obtained crystals were collected by filtration and dried to obtain 139.5 g of (1-A) (yield 82percent).A 8.1 ml (0.1 mol) portion of pyridine was added at room temperature to 300 ml of N,N-dimethylacetamide containing 17 g (0.1 mol) of (1-A), and 6.7 g (33 mmol) of phthaloyl dichloride was added thereto in portions. After the addition, this was stirred at room temperature for 30 minutes and then the reaction temperature was increased to 100°C. This was stirred as such for 3 hours and then spontaneously cooled. Since crystals were precipitated when methanol was added thereto, they were collected by filtration. By drying the thus collected crystals, 36 g (yield 83percent) of (1-B) was obtained.At room temperature, 8.7 ml (50 mmol) of N,N-diisopropylethylamine was added to 300 ml of N,N-dimethylacetamide solution of 8.7 g (20 mmol) of (1-B), and 9.6 g (50 mmol) of octyl chloro formate was added dropwise thereto. A 14 g portion of potassium carbonate was added thereto and stirred as such at room temperature for 3 hours. After adding tetrahydrofuran, separation by filtration was carried out, and methanol was added to the resulting filtrate to effect precipitation of crystals. The crystals were collected by filtration and dried, dispersed in methanol, heated and then filtered to obtain 13.4 g of the illustration compound (1) (yield 90percent).Phase transition temperature of the thus obtained illustration compound (1) was measured by DSC measurement and texture observation under a polarization microscope, thereby obtaining the following results: Cry to SmC at 133 C, SmC to Nb at 159 C and Nb to Iso at 194 C.
Reference: [1] Patent: WO2007/11003, 2007, A1, . Location in patent: Page/Page column 25-26
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 880874-38-4 ]

Fluorinated Building Blocks

Chemical Structure| 57075-81-7

[ 57075-81-7 ]

2-Fluorobenzimidamide hydrochloride

Similarity: 0.69

Chemical Structure| 177995-38-9

[ 177995-38-9 ]

6-Fluorobenzo[d]isoxazol-3-ylamine

Similarity: 0.66

Chemical Structure| 456-14-4

[ 456-14-4 ]

4-Fluorobenzimidamide hydrochloride

Similarity: 0.64

Chemical Structure| 150517-75-2

[ 150517-75-2 ]

(2-Fluoro-6-methoxyphenyl)methanamine

Similarity: 0.63

Chemical Structure| 75207-72-6

[ 75207-72-6 ]

3-Fluorobenzimidamide hydrochloride

Similarity: 0.63

Aryls

Chemical Structure| 57075-81-7

[ 57075-81-7 ]

2-Fluorobenzimidamide hydrochloride

Similarity: 0.69

Chemical Structure| 38148-63-9

[ 38148-63-9 ]

4-Hydroxybenzamidine hydrochloride

Similarity: 0.66

Chemical Structure| 456-14-4

[ 456-14-4 ]

4-Fluorobenzimidamide hydrochloride

Similarity: 0.64

Chemical Structure| 150517-75-2

[ 150517-75-2 ]

(2-Fluoro-6-methoxyphenyl)methanamine

Similarity: 0.63

Chemical Structure| 75207-72-6

[ 75207-72-6 ]

3-Fluorobenzimidamide hydrochloride

Similarity: 0.63

Amidines

Chemical Structure| 57075-81-7

[ 57075-81-7 ]

2-Fluorobenzimidamide hydrochloride

Similarity: 0.69

Chemical Structure| 38148-63-9

[ 38148-63-9 ]

4-Hydroxybenzamidine hydrochloride

Similarity: 0.66

Chemical Structure| 456-14-4

[ 456-14-4 ]

4-Fluorobenzimidamide hydrochloride

Similarity: 0.64

Chemical Structure| 75207-72-6

[ 75207-72-6 ]

3-Fluorobenzimidamide hydrochloride

Similarity: 0.63

Chemical Structure| 144797-68-2

[ 144797-68-2 ]

3,5-Difluorobenzamidine hydrochloride

Similarity: 0.62

Amines

Chemical Structure| 57075-81-7

[ 57075-81-7 ]

2-Fluorobenzimidamide hydrochloride

Similarity: 0.69

Chemical Structure| 177995-38-9

[ 177995-38-9 ]

6-Fluorobenzo[d]isoxazol-3-ylamine

Similarity: 0.66

Chemical Structure| 38148-63-9

[ 38148-63-9 ]

4-Hydroxybenzamidine hydrochloride

Similarity: 0.66

Chemical Structure| 456-14-4

[ 456-14-4 ]

4-Fluorobenzimidamide hydrochloride

Similarity: 0.64

Chemical Structure| 150517-75-2

[ 150517-75-2 ]

(2-Fluoro-6-methoxyphenyl)methanamine

Similarity: 0.63

Oximes

Chemical Structure| 65695-05-8

[ 65695-05-8 ]

Methyl 4-(N-hydroxycarbamimidoyl)benzoate

Similarity: 0.56

Chemical Structure| 613-92-3

[ 613-92-3 ]

N'-Hydroxybenzimidamide

Similarity: 0.50