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[ CAS No. 127169-82-8 ] {[proInfo.proName]}

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Chemical Structure| 127169-82-8
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Product Details of [ 127169-82-8 ]

CAS No. :127169-82-8 MDL No. :MFCD04038616
Formula : C10H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :MQCCLMXABWLNIF-UHFFFAOYSA-N
M.W : 164.18 Pubchem ID :4137901
Synonyms :

Calculated chemistry of [ 127169-82-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.03
TPSA : 17.07 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 2.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.825 mg/ml ; 0.00502 mol/l
Class : Soluble
Log S (Ali) : -1.67
Solubility : 3.48 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0355 mg/ml ; 0.000216 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 127169-82-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127169-82-8 ]

* 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.

  • Downstream synthetic route of [ 127169-82-8 ]

[ 127169-82-8 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 123-75-1 ]
  • [ 127169-82-8 ]
  • 1-(8-Fluoro-3,4-dihydro-naphthalen-2-yl)-pyrrolidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid
  • 2
  • [ 151-50-8 ]
  • [ 127169-82-8 ]
  • [ 1027167-54-9 ]
YieldReaction ConditionsOperation in experiment
With ammonium chloride In ethanol; water at 20℃; for 20h;
  • 3
  • [ 867-13-0 ]
  • [ 127169-82-8 ]
  • [ 276236-04-5 ]
YieldReaction ConditionsOperation in experiment
Stage #1: diethoxyphosphoryl-acetic acid ethyl ester With sodium hydride In tetrahydrofuran at 10℃; for 0.5h; Stage #2: 8-fluoro-3,4-dihydronaphthalen-2(1H)-one In tetrahydrofuran at 20℃; for 3h; Further stages.;
  • 4
  • [ 127169-82-8 ]
  • [ 331992-52-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 10 °C 1.2: tetrahydrofuran / 3 h / 20 °C 2.1: DIBAL-H / CH2Cl2 / 2 h / -60 °C
  • 5
  • [ 127169-82-8 ]
  • [ 331992-62-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 10 °C 1.2: tetrahydrofuran / 3 h / 20 °C 2.1: DIBAL-H / CH2Cl2 / 2 h / -60 °C 3.1: ZnI2 / CH2Cl2 / 20 h 3.2: NH3 / methanol / 4 h
  • 6
  • [ 127169-82-8 ]
  • 4-(8-fluoro-3,4-dihydro-naphthalen-2-ylmethyl)-4,5-dihydro-1<i>H</i>-imidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 10 °C 1.2: tetrahydrofuran / 3 h / 20 °C 2.1: DIBAL-H / CH2Cl2 / 2 h / -60 °C 3.1: ZnI2 / CH2Cl2 / 20 h 3.2: NH3 / methanol / 4 h 4.1: H2; NH3 / Raney-Ni / methanol / 16 h / 760.05 Torr 5.1: ethanol / 20 h
  • 7
  • [ 127169-82-8 ]
  • [ 276236-05-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: NaH / tetrahydrofuran / 0.5 h / 10 °C 1.2: tetrahydrofuran / 3 h / 20 °C 2.1: DIBAL-H / CH2Cl2 / 2 h / -60 °C 3.1: ZnI2 / CH2Cl2 / 20 h 3.2: NH3 / methanol / 4 h 4.1: H2; NH3 / Raney-Ni / methanol / 16 h / 760.05 Torr
  • 8
  • [ 127169-82-8 ]
  • 2-Aminomethyl-8-fluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: NH4Cl / ethanol; H2O / 20 h / 20 °C 2: LiAlH4 / tetrahydrofuran / 0.33 h
  • 9
  • [ 127169-82-8 ]
  • C12H13FN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: NH4Cl / ethanol; H2O / 20 h / 20 °C 2: LiAlH4 / tetrahydrofuran / 0.33 h 3: ethanol / 10 h / 20 °C
  • 10
  • [ 127169-82-8 ]
  • 10-fluoro-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: p-TSA 2: Heating
  • 11
  • [ 451-82-1 ]
  • [ 127169-82-8 ]
YieldReaction ConditionsOperation in experiment
43 Example 43 [00308] AMD8889: Preparation of N-(2-pyridinylmethyl)-N'-(8-Fluoro-1,2,3,4-tetrahydro2-naphthalenyl)-1,4-benzenedimethanamine Following the procedure of Nixon, J. A.; Pioch, R. P.; Schaus, J. M.; and Titus, R. D. (EP-A-0 343 830, Eli Lilly and Company): 8-fluoro-2-tetralone was prepared from o-fluorophenylacetic acid.
  • 12
  • [ 142-84-7 ]
  • [ 127169-82-8 ]
  • 2-(Di-n-propylamino)-8-fluoro-1,2,3,4-tetrahydronaphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium borohydrid 6 EXAMPLE 6 EXAMPLE 6 Preparation of 2-Di-n-propylamino-8-fluoro-1,2,3,4-tetrahydronaphthalene. 8-Fluoro-2-tetralone (2.60 gm, 15.8 mMol) was reacted with dipropylamine (3.3 mL, 33 mMol) and sodium borohydride (1.5 gm) as described in Example 1 to give the title compound as a colorless oil (1.3 gm, 33%). The hydrochloride salt was formed and crystallization (ethanol/diethyl ether) gave colorless crystals (m.p.=164° C.). Analysis: Calculated for C16 H24 NF*HCl: Theory: C, 67.23, H, 8.82, N, 4.90; Found: C, 67.12, H, 8.72, N, 4.81.
  • 13
  • [ 451-82-1 ]
  • [ 127169-82-8 ]
  • [ 451-81-0 ]
YieldReaction ConditionsOperation in experiment
27.45 g (68.5%) In thionyl chloride 6.A A. A. 8-Fluoro-2-tetralone o-Fluorophenylacetic acid (35.9 g; 0.233 mmol) was stirred in 40 ml of thionyl chloride for 24 hours at room temperature. Volatile material was removed in vacuo to obtain a yellow, mobile liquid. The liquid was distilled in vacuo to obtain 27.45 g (68.5%) of o-fluorophenylacetyl chloride as a colorless liquid, b.p. 85° C. (4 mm Hg). NMR (CDCl3): 7.6-6.9(m, 4H), 4.3-4.1(d, J=4, 2H).
  • 14
  • 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine [ No CAS ]
  • [ 127169-82-8 ]
  • [ 76-05-1 ]
  • 5-(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(2-fluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine, trifluoroacetic acid salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
11% Stage #1: 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 8-fluoro-3,4-dihydronaphthalen-2(1H)-one With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 16h; Stage #2: trifluoroacetic acid In water; acetonitrile 11 Example 11 : 5-(8-fluoro-1 , 2,3, 4-tetrahydronaphthalen-2-yl)-2-(2-fluorophenyl)-4, 5,6,7- tetra hy d ro- 3H- i m i d azo[ The mixture of 2-(2-fluorophenyl)-4,5,6,7-tetrahydro-3/-/-imidazo[4,5-c]pyridine (77 g, 0.35 mmol), 8-fluoro-3,4-dihydronaphthalen-2(1 H)-one (56 mg, 0.35 mmol) and Na(AcO)3BH (147 mg, 0.7 mmol) in dichloromethane was stirred at room temperature for 16 hrs. The resulting mixture was evaporated under vacuum and then purified by prep-HPLC: 30% to 60% acetonitrile in water (0.1 % trifluoroacetic acid). This resulted in 5-(8-fluoro- 1 ,2,3,4-tetrahydronaphthalen-2-yl)-2-(2-fluorophenyl)-4,5,6,7-tetrahydro-3/-/-imidazo[4,5- c]pyridine, trifluoroacetic acid salt (18 mg, 1 1 %) as a white solid. MS (ESI): mass calcd. for C22H21 F2N3 365.43, m/z found 365.8 [M+H]+. 1 H NMR (400 MHz, CD3OD) d ppm 7.97 (t, J = J2 = 8.0 Hz, 1 H), 7.57 (s, 1 H), 7.40-7.38 (m, 2H), 7.20 (t, J = J2 = 6.0 Hz, 1 H), 7.04-6.95 (m, 2H), 4.64-4.57 (m, 2H), 3.97-3.85 (m, 3H), 3.33-2.95 (m, 6H), 2.50-2.48 (m, 1 H), 2.12-2.02 (m, 1 H).
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