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[ CAS No. 35005-25-5 ] {[proInfo.proName]}

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Chemical Structure| 35005-25-5
Chemical Structure| 35005-25-5
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Product Details of [ 35005-25-5 ]

CAS No. :35005-25-5 MDL No. :MFCD07601158
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OLNWTCOHKOKNJU-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :236743
Synonyms :

Calculated chemistry of [ 35005-25-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.74
TPSA : 52.32 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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.383 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.102 mg/ml ; 0.00057 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.506 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 35005-25-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 35005-25-5 ]

* 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 [ 35005-25-5 ]
  • Downstream synthetic route of [ 35005-25-5 ]

[ 35005-25-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 99-05-8 ]
  • [ 67-63-0 ]
  • [ 35005-25-5 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 12, p. 4444 - 4446
  • 2
  • [ 99-05-8 ]
  • [ 35005-25-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1982, vol. 112, # 7/8, p. 267 - 272
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