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[ CAS No. 2419-94-5 ] {[proInfo.proName]}

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Chemical Structure| 2419-94-5
Chemical Structure| 2419-94-5
Structure of 2419-94-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2419-94-5 ]

CAS No. :2419-94-5 MDL No. :MFCD00037297
Formula : C10H17NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :AQTUACKQXJNHFQ-LURJTMIESA-N
M.W :247.25 Pubchem ID :2724758
Synonyms :
N-Boc-L-glutamic acid

Calculated chemistry of [ 2419-94-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 58.24
TPSA : 112.93 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) : -7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -0.27
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 19.5 mg/ml ; 0.0788 mol/l
Class : Very soluble
Log S (Ali) : -2.35
Solubility : 1.11 mg/ml ; 0.00449 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.44
Solubility : 89.2 mg/ml ; 0.361 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.87

Safety of [ 2419-94-5 ]

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 [ 2419-94-5 ]

* 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 [ 2419-94-5 ]
  • Downstream synthetic route of [ 2419-94-5 ]

[ 2419-94-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 16965-08-5 ]
  • [ 2419-94-5 ]
  • [ 13726-84-6 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1967, p. 2632 - 2636
  • 2
  • [ 2419-94-5 ]
  • [ 74-88-4 ]
  • [ 59279-60-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 6, p. 2198 - 2202
  • 3
  • [ 186581-53-3 ]
  • [ 2419-94-5 ]
  • [ 59279-60-6 ]
Reference: [1] Carbohydrate Research, 1976, vol. 47, p. 49 - 61
[2] Tetrahedron Letters, 2001, vol. 42, # 43, p. 7599 - 7603
  • 4
  • [ 67-56-1 ]
  • [ 2419-94-5 ]
  • [ 72086-72-7 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 14, p. 2274 - 2276
  • 5
  • [ 2419-94-5 ]
  • [ 100-51-6 ]
  • [ 30924-93-7 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 8, p. 1823 - 1826
  • 6
  • [ 24277-38-1 ]
  • [ 2419-94-5 ]
  • [ 45214-91-3 ]
  • [ 24277-39-2 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 22, p. 8730 - 8733
  • 7
  • [ 24277-38-1 ]
  • [ 2419-94-5 ]
  • [ 45214-91-3 ]
  • [ 24277-39-2 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 22, p. 8730 - 8733
  • 8
  • [ 2419-94-5 ]
  • [ 4561-10-8 ]
Reference: [1] Patent: WO2018/26763, 2018, A1,
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