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Chemistry
Organic Building Blocks
Carboxylic Acids
2-Amino-2-(2-methoxyphenyl)acetic acid
Chemistry
Life Science
Organic Building Blocks
Amino Acids
Carboxylic Acids
Amino Acid Derivatives Benzene Compounds

[ CAS No. 271583-17-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 271583-17-6
Chemical Structure| 271583-17-6
Structure of 271583-17-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 271583-17-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 271583-17-6 ]

SDS Specification
Alternatived Products of [ 271583-17-6 ]

Product Details of [ 271583-17-6 ]

CAS No. :271583-17-6 MDL No. :MFCD02662408
Formula : C9H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DQSACLYOIBPCJU-UHFFFAOYSA-N
M.W : 181.19 Pubchem ID :2772349
Synonyms :

Calculated chemistry of [ 271583-17-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.19
TPSA : 72.55 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) : -8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : -1.73
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : -1.7
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : -0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.02
Solubility : 174.0 mg/ml ; 0.962 mol/l
Class : Very soluble
Log S (Ali) : 0.72
Solubility : 952.0 mg/ml ; 5.25 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.59
Solubility : 4.68 mg/ml ; 0.0258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 271583-17-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 271583-17-6 ]

* 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 [ 271583-17-6 ]
  • Downstream synthetic route of [ 271583-17-6 ]

[ 271583-17-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 271583-23-4 ]
  • [ 271583-17-6 ]
Reference： [1] Synthetic Communications, 2000, vol. 30, # 6, p. 1095 - 1102
  • 2
  • [ 271583-59-6 ]
  • [ 271583-17-6 ]
Reference： [1] Synthetic Communications, 2000, vol. 30, # 6, p. 1095 - 1102
  • 3
  • [ 271583-39-2 ]
  • [ 271583-17-6 ]
Reference： [1] Synthetic Communications, 2000, vol. 30, # 6, p. 1095 - 1102
  • 4
  • [ 77651-54-8 ]
  • [ 271583-17-6 ]
Reference： [1] Synthetic Communications, 1981, vol. 11, # 1, p. 1 - 6
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