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[ CAS No. 938-97-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 938-97-6
Chemical Structure| 938-97-6
Structure of 938-97-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 938-97-6 ]

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Product Details of [ 938-97-6 ]

CAS No. :938-97-6 MDL No. :MFCD00065931
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LJCWONGJFPCTTL-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :92143
Synonyms :
2-Amino-2-(4-hydroxyphenyl)acetic acid

Calculated chemistry of [ 938-97-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.72
TPSA : 83.55 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) : -8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : -2.06
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : -2.01
Log Po/w (SILICOS-IT) : 0.04
Consensus Log Po/w : -0.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.18
Solubility : 255.0 mg/ml ; 1.53 mol/l
Class : Highly soluble
Log S (Ali) : 0.83
Solubility : 1140.0 mg/ml ; 6.79 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.88
Solubility : 22.1 mg/ml ; 0.132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 938-97-6 ]

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 [ 938-97-6 ]

* 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 [ 938-97-6 ]
  • Downstream synthetic route of [ 938-97-6 ]

[ 938-97-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 64923-06-4 ]
  • [ 938-97-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 2, p. 433 - 436
  • 2
  • [ 6324-01-2 ]
  • [ 938-97-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1987, vol. 60, # 2, p. 649 - 652
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