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[ CAS No. 3775-72-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3775-72-2
Chemical Structure| 3775-72-2
Structure of 3775-72-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3775-72-2 ]

CAS No. :3775-72-2 MDL No. :MFCD00270347
Formula : C4H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OQEBBZSWEGYTPG-VKHMYHEASA-N
M.W :103.12 Pubchem ID :2761506
Synonyms :

Calculated chemistry of [ 3775-72-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.82
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) : -9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : -3.06
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : -0.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.58
Solubility : 3920.0 mg/ml ; 38.1 mol/l
Class : Highly soluble
Log S (Ali) : 2.29
Solubility : 20300.0 mg/ml ; 197.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.34
Solubility : 225.0 mg/ml ; 2.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 3775-72-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3775-72-2 ]

* 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 [ 3775-72-2 ]
  • Downstream synthetic route of [ 3775-72-2 ]

[ 3775-72-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 623-43-8 ]
  • [ 3775-72-2 ]
  • [ 3775-73-3 ]
Reference: [1] Angewandte Chemie, 1995, vol. 107, # 4, p. 527 - 529
  • 2
  • [ 3775-72-2 ]
  • [ 61477-39-2 ]
YieldReaction ConditionsOperation in experiment
47% With sodium tetrahydroborate; zinc(II) chloride In tetrahydrofuran at 20 - 60℃; for 3.5 h; Add 2 mL of anhydrous tetrahydrofuran and 43 g of anhydrous zinc chloride to the 2L autoclave (with little heat dissipation). Carefully add 24 g of sodium borohydride (note the exotherm and gas production). Stirred at room temperature for 30 minutes and then warmed to 50-60 ° C for 3 hours. After cooling to room temperature, 49 g of the above white solid was added portionwise and the temperature was controlled at 10 to 40 ° C. After the addition was complete, the temperature was slowly raised to reflux for 24 hours. The system became a gray suspension system, cooled to 10-15 ° C, slowly added 25 ml of methanol and 8 g of a 40percent aqueous solution of sodium hydroxide, and the temperature was controlled at 10 to 40 ° C. After adding, stir at room temperature for 3-5 hours. Filtered, washed with THF and filtered to give a colorless liquid. After concentration and distillation under reduced pressure (10 to 65 ° C), 17 g of a clear viscous liquid R-3-aminobutanol was obtained in 47percent yield. Purity 99.1percent, ee99.2percent.
Reference: [1] Patent: CN104370755, 2017, B, . Location in patent: Paragraph 0124; 0126
  • 3
  • [ 3775-72-2 ]
  • [ 24424-99-5 ]
  • [ 158851-30-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 5, p. 1421 - 1425
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