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[ CAS No. 7292-71-9 ] {[proInfo.proName]}

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Chemical Structure| 7292-71-9
Chemical Structure| 7292-71-9
Structure of 7292-71-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7292-71-9 ]

CAS No. :7292-71-9 MDL No. :MFCD00049326
Formula : C8H8ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MGOUENCSVMAGSE-UHFFFAOYSA-N
M.W : 185.61 Pubchem ID :290730
Synonyms :
Chemical Name :2-Amino-2-(3-chlorophenyl)acetic acid

Calculated chemistry of [ 7292-71-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.7
TPSA : 63.32 ?2

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) : -8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.55
Solubility : 52.5 mg/ml ; 0.283 mol/l
Class : Very soluble
Log S (Ali) : 0.24
Solubility : 322.0 mg/ml ; 1.74 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.55 mg/ml ; 0.00838 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 7292-71-9 ]

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

Application In Synthesis of [ 7292-71-9 ]

* 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.

  • Downstream synthetic route of [ 7292-71-9 ]

[ 7292-71-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 7292-71-9 ]
  • [ 179811-63-3 ]
YieldReaction ConditionsOperation in experiment
100% a) (RS)-2-Amino-2-(3-chloro-phenyl)-ethanolTo a stirred solution of lithium borohydride in THF (10.5 ml, 2 M solution) under an argon atmosphere was added dropwise chlorotrimethylsilane (5.34 ml). The resulting suspension was cooled to 0 0C and amino-(3-chlorophenyl)-acetic acid (2.0 g) was added portionwise. The ice bath was removed and stirring at r.t. was then continued for 16 h. The mixture was quenched by dropwise addition of methanol (15 ml) and then concentrated in vacuo. The residue was suspended in ethyl acetate and washed with 2 N aq NaOH. The phases were separated and the aqueous phase was extracted with ethyl acetate. The combined organic phases were dried over sodium sulphate and concentrated in vacuo to afford (RS)-2-amino-2-(3-chloro-phenyl)-ethanol (1.84 g, quant.) as a yellow viscous oil. MS (ISP): 174.2 ( [{37C1}M+H]+), 172.2 ([{35C1}M+H]+).
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