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[ CAS No. 6327-59-9 ] {[proInfo.proName]}

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Chemical Structure| 6327-59-9
Chemical Structure| 6327-59-9
Structure of 6327-59-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6327-59-9 ]

CAS No. :6327-59-9 MDL No. :MFCD01075101
Formula : C18H20ClNO4 Boiling Point : -
Linear Structure Formula :H2NCH(CH2CO2CH2C6H5)CO2CH2C6H5·HCl InChI Key :ILBZEWOOBCRRAP-NTISSMGPSA-N
M.W : 349.81 Pubchem ID :45073223
Synonyms :
Chemical Name :H-Asp(Obzl)-OBzl.HCl

Calculated chemistry of [ 6327-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.17
TPSA : 78.62 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0919 mg/ml ; 0.000263 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.0242 mg/ml ; 0.0000692 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00232 mg/ml ; 0.00000662 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 6327-59-9 ]

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 [ 6327-59-9 ]

* 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 [ 6327-59-9 ]
  • Downstream synthetic route of [ 6327-59-9 ]

[ 6327-59-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 56-84-8 ]
  • [ 100-51-6 ]
  • [ 6327-59-9 ]
Reference： [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 17, p. 6220 - 6229
  • 2
  • [ 2886-33-1 ]
  • [ 6327-59-9 ]
Reference： [1] Journal of Organic Chemistry, 1993, vol. 58, # 9, p. 2369 - 2376
  • 3
  • [ 80974-42-1 ]
  • [ 6327-59-9 ]
Reference： [1] Journal of Organic Chemistry, 1993, vol. 58, # 9, p. 2369 - 2376
  • 4
  • [ 7536-58-5 ]
  • [ 6327-59-9 ]
Reference： [1] Journal of Organic Chemistry, 1993, vol. 58, # 9, p. 2369 - 2376
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