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[ CAS No. 617-27-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 617-27-6
Chemical Structure| 617-27-6
Structure of 617-27-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 617-27-6 ]

CAS No. :617-27-6 MDL No. :MFCD00013018
Formula : C5H12ClNO2 Boiling Point : No data available
Linear Structure Formula :H2NCH(CH3)C(O)OC2H5·HCl InChI Key :JCXLZWMDXJFOOI-UHFFFAOYSA-N
M.W : 153.61 Pubchem ID :102560
Synonyms :
Chemical Name :Ethyl 2-aminopropanoate hydrochloride

Calculated chemistry of [ 617-27-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.11
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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 12.6 mg/ml ; 0.0821 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.33 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 63.3 mg/ml ; 0.412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 617-27-6 ]

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

Application In Synthesis of [ 617-27-6 ]

* 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.

  • Downstream synthetic route of [ 617-27-6 ]

[ 617-27-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 15862-94-9 ]
  • [ 617-27-6 ]
  • 2-(4,5-Dimethoxy-2-nitro-benzylamino)-propionic acid ethyl ester [ No CAS ]
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