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[ CAS No. 1012-05-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1012-05-1
Chemical Structure| 1012-05-1
Structure of 1012-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1012-05-1 ]

CAS No. :1012-05-1 MDL No. :MFCD00063092
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 179.22 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1012-05-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.31
TPSA : 63.32 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) : -8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -1.2
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.81
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 95.7 mg/ml ; 0.534 mol/l
Class : Very soluble
Log S (Ali) : 0.36
Solubility : 415.0 mg/ml ; 2.31 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.967 mg/ml ; 0.0054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1012-05-1 ]

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

Application In Synthesis of [ 1012-05-1 ]

* 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 [ 1012-05-1 ]
  • Downstream synthetic route of [ 1012-05-1 ]

[ 1012-05-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1012-05-1 ]
  • [ 16503-46-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 21, p. 2765 - 2770
  • 2
  • [ 1012-05-1 ]
  • [ 89396-94-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 2, p. 289 - 297
[2] Journal of Medicinal Chemistry, 1989, vol. 32, # 2, p. 289 - 297
  • 3
  • [ 1012-05-1 ]
  • [ 90891-21-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 2, p. 289 - 297
  • 4
  • [ 1012-05-1 ]
  • [ 90940-54-8 ]
Reference: [1] Patent: US4439364, 1984, A,
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