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[ CAS No. 132201-32-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 132201-32-2
Chemical Structure| 132201-32-2
Structure of 132201-32-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132201-32-2 ]

CAS No. :132201-32-2 MDL No. :MFCD09750971
Formula : C9H12ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OTJZSGZNPDLQAJ-KZYPOYLOSA-N
M.W : 217.65 Pubchem ID :14807870
Synonyms :
Benzenepropanoic acid, β-amino-α-hydroxy-, hydrochloride, (αR,βS)-;(2R,3S)-3-Phenylisoserine hydrochloride

Calculated chemistry of [ 132201-32-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.63
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) : -8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.72
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.22
Solubility : 130.0 mg/ml ; 0.596 mol/l
Class : Very soluble
Log S (Ali) : 0.48
Solubility : 656.0 mg/ml ; 3.01 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.93
Solubility : 25.4 mg/ml ; 0.117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 132201-32-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 132201-32-2 ]

* 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 [ 132201-32-2 ]
  • Downstream synthetic route of [ 132201-32-2 ]

[ 132201-32-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 132201-32-2 ]
  • [ 145514-62-1 ]
Reference: [1] Chinese Journal of Chemistry, 2013, vol. 31, # 1, p. 31 - 36
[2] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 24, p. 4441 - 4444
[3] Journal of Enzyme Inhibition and Medicinal Chemistry, 2013, vol. 28, # 3, p. 545 - 551
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