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[ CAS No. 64282-12-8 ] {[proInfo.proName]}

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Chemical Structure| 64282-12-8
Chemical Structure| 64282-12-8
Structure of 64282-12-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64282-12-8 ]

CAS No. :64282-12-8 MDL No. :MFCD00182718
Formula : C10H13ClFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FHEHCZJLZDLUAW-UHFFFAOYSA-N
M.W : 233.67 Pubchem ID :21693993
Synonyms :
Chemical Name :Methyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride

Calculated chemistry of [ 64282-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.74
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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 1.18 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.29 mg/ml ; 0.00552 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.329 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 64282-12-8 ]

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 [ 64282-12-8 ]

* 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 [ 64282-12-8 ]

[ 64282-12-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 51-65-0 ]
  • [ 64282-12-8 ]
Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2005, vol. 48, # 4, p. 259 - 273
[2] Tetrahedron, 2005, vol. 61, # 43, p. 10254 - 10261
[3] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3327 - 3332
[4] Tetrahedron Letters, 2016, vol. 57, # 41, p. 4612 - 4615
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