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[ CAS No. 134297-36-2 ] {[proInfo.proName]}

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Chemical Structure| 134297-36-2
Chemical Structure| 134297-36-2
Structure of 134297-36-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 134297-36-2 ]

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Product Details of [ 134297-36-2 ]

CAS No. :134297-36-2 MDL No. :MFCD08532471
Formula : C4H7ClF3NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HFMMPCAGCWNDCW-UHFFFAOYSA-N
M.W : 193.55 Pubchem ID :14825460
Synonyms :
Chemical Name :Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride

Calculated chemistry of [ 134297-36-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.49
TPSA : 52.32 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 5.18 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.71 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 58.6 mg/ml ; 0.303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 134297-36-2 ]

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

Application In Synthesis of [ 134297-36-2 ]

* 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 [ 134297-36-2 ]

[ 134297-36-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 103972-62-9 ]
  • [ 134297-36-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, p. 459 - 463[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 3, p. 517 - 521
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