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[ CAS No. 2935-35-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2935-35-5
Chemical Structure| 2935-35-5
Structure of 2935-35-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2935-35-5 ]

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Product Details of [ 2935-35-5 ]

CAS No. :2935-35-5 MDL No. :MFCD00064403
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZGUNAGUHMKGQNY-ZETCQYMHSA-N
M.W : 151.16 Pubchem ID :99291
Synonyms :
H-Phg-OH

Calculated chemistry of [ 2935-35-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.69
TPSA : 63.32 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) : -8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : -1.7
Log Po/w (WLOGP) : 0.45
Log Po/w (MLOGP) : -1.43
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : -0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.02
Solubility : 159.0 mg/ml ; 1.05 mol/l
Class : Highly soluble
Log S (Ali) : 0.88
Solubility : 1160.0 mg/ml ; 7.64 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.44
Solubility : 5.46 mg/ml ; 0.0361 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 2935-35-5 ]

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 [ 2935-35-5 ]

* 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 [ 2935-35-5 ]
  • Downstream synthetic route of [ 2935-35-5 ]

[ 2935-35-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 2935-35-5 ]
  • [ 21210-43-5 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 18, p. 3217 - 3231
  • 2
  • [ 2935-35-5 ]
  • [ 30077-08-8 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2015, vol. 34, # 5, p. 348 - 360
  • 3
  • [ 2935-35-5 ]
  • [ 14328-51-9 ]
YieldReaction ConditionsOperation in experiment
94% With hydrogen In water at 60℃; for 12 h; Autoclave The selective hydrogenation of the optically active phenyl amino acid was carried out in a magnetically stirred stainless-steel autoclave (100 ml). Prior to the loading of the catalyst, the autoclavewas purged three times with hydrogen to expel the air. Typically, a freshly prepared suspension of nanoRu(at)hectorite (0.01592 mmol Ru, 10 ml H2O) and the appropriate amount of the substrate were carefully transferred into the autoclave under inert atmosphere, and then the autoclave was charged with H2 to the desired pressure. The autoclave was placed into the pre-heated heating mantle and the magnetic stirring was started for the indicated reaction time. After the reaction, the autoclave was cooled down and the pressure was released. The reactor was thoroughly rinsed with 2 N NaOH solution to wash out the entire product (in the case of acidic system, 2 N HCl was used). All the collected solutions were filtered (0.22 mm, PTFE) to remove the catalyst and then treated with diluted HCl (or NaOH) solution to adjust the pH to 5.5, which caused the partial precipitation of the product. The suspensionwas then reduced in vacuo to 10 ml in order to complete the precipitation. The precipitate was filtered off, washed with distilled water and dried in vacuo for 24 h.
Reference: [1] Organic Process Research and Development, 2003, vol. 7, # 2, p. 164 - 167
[2] Journal of Organometallic Chemistry, 2016, vol. 812, p. 81 - 86
[3] Synthetic Communications, 1999, vol. 29, # 24, p. 4327 - 4332
[4] Journal of Medicinal Chemistry, 1993, vol. 36, # 1, p. 166 - 172
  • 4
  • [ 2935-35-5 ]
  • [ 100-51-6 ]
  • [ 10419-67-7 ]
Reference: [1] Organometallics, 2014, vol. 33, # 16, p. 4269 - 4278
  • 5
  • [ 29670-63-1 ]
  • [ 2935-35-5 ]
  • [ 10419-67-7 ]
  • [ 7352-07-0 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 667 - 672
  • 6
  • [ 2935-35-5 ]
  • [ 14328-52-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1977, vol. 20, # 2, p. 279 - 290
  • 7
  • [ 64-17-5 ]
  • [ 2935-35-5 ]
  • [ 59410-82-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 1, p. 189 - 194
[2] Advanced Synthesis and Catalysis, 2008, vol. 350, # 2, p. 249 - 253
[3] Journal of the Chemical Society, 1925, vol. 127, p. 284
  • 8
  • [ 2935-35-5 ]
  • [ 82911-69-1 ]
  • [ 102410-65-1 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 11, p. 2022 - 2031
  • 9
  • [ 2935-35-5 ]
  • [ 109183-71-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 1, p. 166 - 172
  • 10
  • [ 2935-35-5 ]
  • [ 79-22-1 ]
  • [ 50890-96-5 ]
Reference: [1] Patent: US2011/150827, 2011, A1,
  • 11
  • [ 2935-35-5 ]
  • [ 208255-80-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 8, p. 1983 - 1985
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