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[ CAS No. 701-97-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 701-97-3
Chemical Structure| 701-97-3
Chemical Structure| 701-97-3
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Product Details of [ 701-97-3 ]

CAS No. :701-97-3 MDL No. :MFCD00001527
Formula : C9H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HJZLEGIHUQOJBA-UHFFFAOYSA-N
M.W : 156.22 Pubchem ID :69702
Synonyms :

Calculated chemistry of [ 701-97-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.03
TPSA : 37.3 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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.641 mg/ml ; 0.0041 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.0857 mg/ml ; 0.000549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.49
Solubility : 5.11 mg/ml ; 0.0327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 701-97-3 ]

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 [ 701-97-3 ]

* 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 [ 701-97-3 ]
  • Downstream synthetic route of [ 701-97-3 ]

[ 701-97-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 701-97-3 ]
  • [ 63714-95-4 ]
  • [ 501-52-0 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 2
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 701-97-3 ]
  • [ 20349-89-7 ]
  • [ 63714-95-4 ]
  • [ 119-84-6 ]
  • [ 501-52-0 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 3
  • [ 701-97-3 ]
  • [ 1647-26-3 ]
YieldReaction ConditionsOperation in experiment
89% With tetra-N-butylammonium tribromide; dibromoisocyanuric acid In dichloromethane at 20℃; for 4 h; UV-irradiation EXAMPLE 12 (0564) Bromodecarboxylation of alkanoic acids (0565) bromoisocyanurate (0566) RC02H -1 · RBr (0567) hv (0568) [00169] A mixture of alkanoic acid RC02H (2 mmol), bromoisocyanurate, additive (optionally) and solvent (12 mL) was stirred under fluorescent room light irradiation (FL). The reaction mixture washed with 1 M aq Na2S03, dried over Na2S04, filtered through short silica gel pad and concentrated in vacuo to yield crude alkyl bromide RBr. Optionally, the crude bromide was purified by chromatography on silica gel. The results are presented in Table 11.
Reference: [1] Patent: WO2017/60905, 2017, A1, . Location in patent: Paragraph 00169; 00171
[2] Chemistry - A European Journal, 2016, vol. 22, # 29, p. 9971 - 9974
  • 4
  • [ 701-97-3 ]
  • [ 140-10-3 ]
  • [ 56453-86-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 42, p. 13122 - 13125[2] Angew. Chem., 2017, vol. 129, # 42, p. 13302 - 13305,4
  • 5
  • [ 701-97-3 ]
  • [ 27527-05-5 ]
  • [ 58717-02-5 ]
YieldReaction ConditionsOperation in experiment
84 % ee With C19H25N3O*3ClH; acetic acid; 2,2-diphenylglycine In ethanol; water at 25℃; for 24 h; General procedure: A mixture of pyridoxamine 4a (2.1 mg, 0.0050 mmol), 4-(naphthalen-1-yl)-2-oxobutanoic acid (1a) (22.8 mg, 0.10 mmol), 2,2-diphenylglycine 11 (22.7 mg, 0.10 mmol), CH3COOH (48.0 mg, 0.80 mmol), EtOH (0.40 mL), and H2O (0.10 mL) was stirred at 25 °C for 24 h. The reaction mixture was transferred to a 25-mL eggplant-shaped flask. Methanol (10 mL) was added to dissolve the solid completely and silica gel (0.50 g) was added. The solvent was removed under reduced pressure at 25 oC. The residue was submitted to flash column chromatography (silica gel, EtOH / ethyl acetate / 25-28percent ammonia solution = 100:58:16) to give amino acid 2a (22.0 mg, 96percent yield, 83percent ee) as a white solid. The enantiomeric excess (ee) of 2a was determined by HPLC analysis after the amino acid was converted to the corresponding methyl ester by treatment with diazomethane in methanol at room temperature (Chiralcel OD-H, Hex:i-PrOH = 85:15, 1.0 mL/min). The enantiomeric excesses (ee’s) of products 2b-l and 2o and the dr values of products 2m-n were determined by HPLC analysis after the amino acids were converted to the corresponding N-benzoyl methyl esters by treatment with thionyl chloride in methanol and subsequent reaction with benzoic anhydride.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 11, p. 1028 - 1033
  • 6
  • [ 701-97-3 ]
  • [ 27527-05-5 ]
  • [ 58717-02-5 ]
YieldReaction ConditionsOperation in experiment
84 % ee With C19H25N3O*3ClH; acetic acid; 2,2-diphenylglycine In ethanol; water at 25℃; for 24 h; General procedure: A mixture of pyridoxamine 4a (2.1 mg, 0.0050 mmol), 4-(naphthalen-1-yl)-2-oxobutanoic acid (1a) (22.8 mg, 0.10 mmol), 2,2-diphenylglycine 11 (22.7 mg, 0.10 mmol), CH3COOH (48.0 mg, 0.80 mmol), EtOH (0.40 mL), and H2O (0.10 mL) was stirred at 25 °C for 24 h. The reaction mixture was transferred to a 25-mL eggplant-shaped flask. Methanol (10 mL) was added to dissolve the solid completely and silica gel (0.50 g) was added. The solvent was removed under reduced pressure at 25 oC. The residue was submitted to flash column chromatography (silica gel, EtOH / ethyl acetate / 25-28percent ammonia solution = 100:58:16) to give amino acid 2a (22.0 mg, 96percent yield, 83percent ee) as a white solid. The enantiomeric excess (ee) of 2a was determined by HPLC analysis after the amino acid was converted to the corresponding methyl ester by treatment with diazomethane in methanol at room temperature (Chiralcel OD-H, Hex:i-PrOH = 85:15, 1.0 mL/min). The enantiomeric excesses (ee’s) of products 2b-l and 2o and the dr values of products 2m-n were determined by HPLC analysis after the amino acids were converted to the corresponding N-benzoyl methyl esters by treatment with thionyl chloride in methanol and subsequent reaction with benzoic anhydride.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 11, p. 1028 - 1033
  • 7
  • [ 108-85-0 ]
  • [ 46389-47-3 ]
  • [ 701-97-3 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1989, vol. 29, # 11, p. 417
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