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[ CAS No. 26690-80-2 ] {[proInfo.proName]}

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Chemical Structure| 26690-80-2
Chemical Structure| 26690-80-2
Structure of 26690-80-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26690-80-2 ]

CAS No. :26690-80-2 MDL No. :MFCD00056657
Formula : C7H15NO3 Boiling Point : No data available
Linear Structure Formula :HOCH2CH2NHCO2C(CH3)3 InChI Key :GPTXCAZYUMDUMN-UHFFFAOYSA-N
M.W : 161.19 Pubchem ID :2733206
Synonyms :
Chemical Name :tert-Butyl (2-hydroxyethyl)carbamate

Calculated chemistry of [ 26690-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.44
TPSA : 58.56 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.66
Solubility : 35.2 mg/ml ; 0.218 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 15.0 mg/ml ; 0.0933 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 14.2 mg/ml ; 0.0881 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 26690-80-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 26690-80-2 ]

* 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 [ 26690-80-2 ]
  • Downstream synthetic route of [ 26690-80-2 ]

[ 26690-80-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 26690-80-2 ]
  • [ 97308-23-1 ]
Reference: [1] Heterocycles, 1997, vol. 45, # 2, p. 231 - 234
[2] European Journal of Medicinal Chemistry, 2010, vol. 45, # 11, p. 5370 - 5383
[3] Angewandte Chemie - International Edition, 2018, vol. 57, # 34, p. 10980 - 10984[4] Angew. Chem., 2018, vol. 130, # 34, p. 11146 - 11150,5
  • 2
  • [ 371-41-5 ]
  • [ 26690-80-2 ]
  • [ 263409-78-5 ]
  • [ 97308-23-1 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 27, p. 4591 - 4595
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