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[ CAS No. 70-47-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 70-47-3
Chemical Structure| 70-47-3
Structure of 70-47-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 70-47-3 ]

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Product Details of [ 70-47-3 ]

CAS No. :70-47-3 MDL No. :MFCD00064401
Formula : C4H8N2O3 Boiling Point : -
Linear Structure Formula :H2NCH(CH2C(O)NH2)CO2H InChI Key :DCXYFEDJOCDNAF-REOHCLBHSA-N
M.W : 132.12 Pubchem ID :6267
Synonyms :
L-Asparagine;(-)-Asparagine;Agedoite;Altheine;Asparagine;NSC 82391;(S)-Asparagine;α-Aminosuccinic Acid;alpha-aminosuccinamic acid;2-Aminosuccinamic acid;Asparamide;Asn

Calculated chemistry of [ 70-47-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 28.73
TPSA : 106.41 ?2

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) : -9.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.26
Log Po/w (XLOGP3) : -3.41
Log Po/w (WLOGP) : -1.73
Log Po/w (MLOGP) : -3.99
Log Po/w (SILICOS-IT) : -1.73
Consensus Log Po/w : -2.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.69
Solubility : 6430.0 mg/ml ; 48.7 mol/l
Class : Highly soluble
Log S (Ali) : 1.75
Solubility : 7480.0 mg/ml ; 56.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.1
Solubility : 1650.0 mg/ml ; 12.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 70-47-3 ]

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

Application In Synthesis of [ 70-47-3 ]

* 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 [ 70-47-3 ]
  • Downstream synthetic route of [ 70-47-3 ]

[ 70-47-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 76-84-6 ]
  • [ 70-47-3 ]
  • [ 132388-58-0 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 6, p. 739 - 742
[2] Organic Letters, 2002, vol. 4, # 21, p. 3767 - 3769
[3] Patent: WO2004/7427, 2004, A1, . Location in patent: Page 51-52
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Reason: Stable Isotope

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