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[ CAS No. 153-94-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 153-94-6
Chemical Structure| 153-94-6
Structure of 153-94-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153-94-6 ]

CAS No. :153-94-6 MDL No. :MFCD00005647
Formula : C11H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QIVBCDIJIAJPQS-SECBINFHSA-N
M.W : 204.23 Pubchem ID :9060
Synonyms :

Calculated chemistry of [ 153-94-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 57.36
TPSA : 79.11 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) : -8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : -1.06
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 42.2 mg/ml ; 0.207 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 158.0 mg/ml ; 0.772 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.357 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 153-94-6 ]

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 [ 153-94-6 ]

* 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 [ 153-94-6 ]
  • Downstream synthetic route of [ 153-94-6 ]

[ 153-94-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 830-03-5 ]
  • [ 153-94-6 ]
  • [ 100-02-7 ]
  • [ 2280-01-5 ]
Reference: [1] Canadian Journal of Chemistry, 1991, vol. 69, # 7, p. 1124 - 1130
  • 2
  • [ 501-53-1 ]
  • [ 153-94-6 ]
  • [ 2279-15-4 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8046 - 8054
[2] Organic and Biomolecular Chemistry, 2004, vol. 2, # 17, p. 2415 - 2417
[3] Journal of the American Chemical Society, 1984, vol. 106, # 24, p. 7506 - 7513
[4] Tetrahedron Letters, 2012, vol. 53, # 47, p. 6430 - 6432
[5] Organic and Biomolecular Chemistry, 2015, vol. 13, # 26, p. 7177 - 7192
  • 3
  • [ 24424-99-5 ]
  • [ 153-94-6 ]
  • [ 5241-64-5 ]
Reference: [1] European Journal of Medicinal Chemistry, 2003, vol. 38, # 5, p. 481 - 493
  • 4
  • [ 153-94-6 ]
  • [ 158932-00-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 1, p. 366 - 373
[2] Chemical Biology and Drug Design, 2017, vol. 90, # 5, p. 791 - 803
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