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[ CAS No. 114873-06-2 ] {[proInfo.proName]}

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Chemical Structure| 114873-06-2
Chemical Structure| 114873-06-2
Structure of 114873-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114873-06-2 ]

CAS No. :114873-06-2 MDL No. :MFCD01862944
Formula : C15H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HBBXWMALJNZDOM-LBPRGKRZSA-N
M.W : 279.33 Pubchem ID :2761470
Synonyms :

Calculated chemistry of [ 114873-06-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.31
TPSA : 75.63 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.267 mg/ml ; 0.000954 mol/l
Class : Soluble
Log S (Ali) : -3.92
Solubility : 0.0335 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0769 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.8

Safety of [ 114873-06-2 ]

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 [ 114873-06-2 ]

* 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 [ 114873-06-2 ]
  • Downstream synthetic route of [ 114873-06-2 ]

[ 114873-06-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 114873-06-2 ]
YieldReaction ConditionsOperation in experiment
97% With sodium hydroxide In 1,4-dioxane; water at 0 - 20℃; for 18 h; A solution of L-3-methylphenylalanine (448 mg, 2.5 MMOL) in a mixture of dioxane/water (2: 1,5 ml) and 1M sodium hydroxide (1.5 ml) was stirred and cooled in an ice-water bath. Di-tert-butyl dicarbonate (600 mg, 2.75 MMOL) was added and stirring was continued at room temperature. The reaction was T monitored by tic (ethyl ACETATE/METHANOL/WATER 5: 1: 1). After 18 hours, the solution was CONCENTRATED IN VACUO, acidified with 10percent citric acid solution to pH 2-3 and extracted with ethyl acetate. The extract was washed with brine, dried (MGSO4) and evaporated to give the product as an oil, 680 mg (97percent), HPIC/MS Rt 4.18, M/Z 204 (M-TBUOH-H ).
Reference: [1] Patent: WO2004/20402, 2004, A1, . Location in patent: Page 15
[2] Patent: US6353017, 2002, B1, . Location in patent: Page column 111
  • 2
  • [ 620-13-3 ]
  • [ 114873-06-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 26, p. 4524 - 4534
  • 3
  • [ 102831-44-7 ]
  • [ 114873-06-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 26, p. 4524 - 4534
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