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[ CAS No. 1121-89-7 ] {[proInfo.proName]}

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Chemical Structure| 1121-89-7
Chemical Structure| 1121-89-7
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Product Details of [ 1121-89-7 ]

CAS No. :1121-89-7 MDL No. :MFCD00006670
Formula : C5H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KNCYXPMJDCCGSJ-UHFFFAOYSA-N
M.W : 113.11 Pubchem ID :70726
Synonyms :

Calculated chemistry of [ 1121-89-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 46.17 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) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : -0.68
Log Po/w (WLOGP) : -0.57
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.11
Solubility : 87.2 mg/ml ; 0.771 mol/l
Class : Very soluble
Log S (Ali) : 0.18
Solubility : 173.0 mg/ml ; 1.53 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.04
Solubility : 10.3 mg/ml ; 0.0914 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1121-89-7 ]

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 [ 1121-89-7 ]

* 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 [ 1121-89-7 ]
  • Downstream synthetic route of [ 1121-89-7 ]

[ 1121-89-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1121-89-7 ]
  • [ 74-88-4 ]
  • [ 25077-25-2 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 14, p. 4771 - 4775
[2] Synlett, 2003, # 8, p. 1189 - 1191
[3] Tetrahedron Letters, 1995, vol. 36, # 33, p. 5979 - 5982
[4] Angewandte Chemie - International Edition, 2010, vol. 49, # 3, p. 568 - 571
  • 2
  • [ 931-20-4 ]
  • [ 675-20-7 ]
  • [ 1121-89-7 ]
  • [ 25077-25-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2001, # 8, p. 1299 - 1305
[2] Journal of the Chemical Society. Perkin Transactions 2, 2001, # 8, p. 1299 - 1305
  • 3
  • [ 186581-53-3 ]
  • [ 1121-89-7 ]
  • [ 25077-25-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1935, vol. 65, p. 464
  • 4
  • [ 1121-89-7 ]
  • [ 124-38-9 ]
  • [ 74-88-4 ]
  • [ 29553-51-3 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 34, p. 4393 - 4396
  • 5
  • [ 1121-89-7 ]
  • [ 10026-13-8 ]
  • [ 6515-09-9 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 270
  • 6
  • [ 108-55-4 ]
  • [ 1121-89-7 ]
  • [ 1119-40-0 ]
  • [ 1732-09-8 ]
  • [ 4567-98-0 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1987, vol. 60, # 11, p. 2428 - 2429[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1987, vol. 60, # 11, p. 2619 - 2620
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