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[ CAS No. 5344-90-1 ] {[proInfo.proName]}

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Chemical Structure| 5344-90-1
Chemical Structure| 5344-90-1
Structure of 5344-90-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5344-90-1 ]

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Product Details of [ 5344-90-1 ]

CAS No. :5344-90-1 MDL No. :MFCD00007749
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :VYFOAVADNIHPTR-UHFFFAOYSA-N
M.W : 123.15 Pubchem ID :21439
Synonyms :
Chemical Name :(2-Aminophenyl)methanol

Calculated chemistry of [ 5344-90-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.97
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 12.3 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (Ali) : -0.47
Solubility : 41.7 mg/ml ; 0.338 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 1.86 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5344-90-1 ]

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 [ 5344-90-1 ]

* 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 [ 5344-90-1 ]
  • Downstream synthetic route of [ 5344-90-1 ]

[ 5344-90-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5344-90-1 ]
  • [ 68-12-2 ]
  • [ 6526-66-5 ]
Reference: [1] Inorganic Chemistry, 2017, vol. 56, # 17, p. 10596 - 10608
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