Home Cart 0 Sign in  
X

[ CAS No. 1051899-73-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1051899-73-0
Chemical Structure| 1051899-73-0
Chemical Structure| 1051899-73-0
Structure of 1051899-73-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1051899-73-0 ]

Related Doc. of [ 1051899-73-0 ]

Alternatived Products of [ 1051899-73-0 ]

Product Details of [ 1051899-73-0 ]

CAS No. :1051899-73-0 MDL No. :MFCD11846488
Formula : C7H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :DHBSPQXMPAFUKP-UHFFFAOYSA-N
M.W : 141.14 Pubchem ID :53249229
Synonyms :

Calculated chemistry of [ 1051899-73-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.93
TPSA : 46.25 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 5.84 mg/ml ; 0.0414 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 14.1 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.07 mg/ml ; 0.00757 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 1051899-73-0 ]

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 [ 1051899-73-0 ]

* 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 [ 1051899-73-0 ]
  • Downstream synthetic route of [ 1051899-73-0 ]

[ 1051899-73-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 946126-95-0 ]
  • [ 1051899-73-0 ]
YieldReaction ConditionsOperation in experiment
95% With hydrogen In ethyl acetate for 1 h; NMR Spectrum (DMSOd6): 4.34 (d, 2H), 4.74 (bs, 2H), 5.12 (t, IH), 6.59 (dd, IH), 6.77 (ddd, IH), 6.91 (dd, IH)(3-nitro-2-fluorophenyl)methanol (2.1 g, 12.28 mmol) in solution in AcOEt was reduced with hydrogen (30 Psi) in presence of Pt/C over Ih. The catalyst was removed by filtration and the solvent evaporated to give (3-amino-2-fluorophenyl)methanol as a yellow solid. (1.64 g, 95percent)
Reference: [1] Patent: WO2008/104754, 2008, A1, . Location in patent: Page/Page column 171
  • 2
  • [ 914223-43-1 ]
  • [ 1051899-73-0 ]
YieldReaction ConditionsOperation in experiment
50.1%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Inert atmosphere
Stage #2: With methanol In tetrahydrofuranInert atmosphere
Intermediate 101: (3-amino-2-fluorophenyl)methanol 3-amino-2-fluorobenzoic acid (APIN, 250 mg, 1.612 mmol) was dissolved in 10 mL of anhydrous THF under N2 atmosphere. Solution was cooled at 0° C. in an ice-water bath. LiAlH4 (FLUKA, 183 mg, 4.83 mmol) was added. Reaction was stirred under nitrogen at room temperature. After 2 h one equivalent of LiAlH4 (FLUKA, 61 mg, 1.62 mmol) was added to the mixture and reaction was stirred at room temperature overnight. Another equivalent of LiAlH4 (FLUKA, 61 mg, 1.62 mmol) was added. After 5 h The reaction mixture was quenched by adding MeOH. Solvent was evaporated to obtain an orange syrup that was dissolved in EtOAc and partitioned with saturated NaHCO3 (aqueous) (10 mL of saturated solution+15 mL of distilled water). Aqueous phase was extracted with EtOAc, organic layers were combined and dried with MgSO4 (anh), filtered off and concentrated. Crude was purified using silica gel cartridge with linear gradient 0-85percent DCM/MeOH to yield the title compound (114 mg, 0.808 mmol, 50.1percent yield) as yellow syrup. 1H NMR (300 MHz, DMSO-d6) δ ppm: 6.50-6.85 (m, 3H), 4.95-5.08 (m, 3H), 4.44 (d, 2H).
Reference: [1] Patent: US2012/95064, 2012, A1, . Location in patent: Page/Page column 38
  • 3
  • [ 317-46-4 ]
  • [ 1051899-73-0 ]
Reference: [1] Patent: WO2008/104754, 2008, A1,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1051899-73-0 ]

Fluorinated Building Blocks

Chemical Structure| 84832-00-8

[ 84832-00-8 ]

(5-Amino-2-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 227609-86-1

[ 227609-86-1 ]

(3-Amino-4-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 748805-85-8

[ 748805-85-8 ]

(2-Amino-5-fluorophenyl)methanol

Similarity: 0.84

Chemical Structure| 1260783-44-5

[ 1260783-44-5 ]

(2-Amino-4,6-difluorophenyl)methanol

Similarity: 0.83

Chemical Structure| 1978-33-2

[ 1978-33-2 ]

3-Amino-2-fluorotoluene

Similarity: 0.82

Aryls

Chemical Structure| 84832-00-8

[ 84832-00-8 ]

(5-Amino-2-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 227609-86-1

[ 227609-86-1 ]

(3-Amino-4-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 748805-85-8

[ 748805-85-8 ]

(2-Amino-5-fluorophenyl)methanol

Similarity: 0.84

Chemical Structure| 1260783-44-5

[ 1260783-44-5 ]

(2-Amino-4,6-difluorophenyl)methanol

Similarity: 0.83

Chemical Structure| 1978-33-2

[ 1978-33-2 ]

3-Amino-2-fluorotoluene

Similarity: 0.82

Alcohols

Chemical Structure| 84832-00-8

[ 84832-00-8 ]

(5-Amino-2-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 227609-86-1

[ 227609-86-1 ]

(3-Amino-4-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 748805-85-8

[ 748805-85-8 ]

(2-Amino-5-fluorophenyl)methanol

Similarity: 0.84

Chemical Structure| 1260783-44-5

[ 1260783-44-5 ]

(2-Amino-4,6-difluorophenyl)methanol

Similarity: 0.83

Chemical Structure| 906811-49-2

[ 906811-49-2 ]

(2-Amino-3-fluorophenyl)methanol

Similarity: 0.79

Amines

Chemical Structure| 84832-00-8

[ 84832-00-8 ]

(5-Amino-2-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 227609-86-1

[ 227609-86-1 ]

(3-Amino-4-fluorophenyl)methanol

Similarity: 0.93

Chemical Structure| 748805-85-8

[ 748805-85-8 ]

(2-Amino-5-fluorophenyl)methanol

Similarity: 0.84

Chemical Structure| 1260783-44-5

[ 1260783-44-5 ]

(2-Amino-4,6-difluorophenyl)methanol

Similarity: 0.83

Chemical Structure| 1978-33-2

[ 1978-33-2 ]

3-Amino-2-fluorotoluene

Similarity: 0.82