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[ CAS No. 64987-85-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64987-85-5
Chemical Structure| 64987-85-5
Structure of 64987-85-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64987-85-5 ]

CAS No. :64987-85-5 MDL No. :MFCD00009634
Formula : C16H18N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :JJAHTWIKCUJRDK-UHFFFAOYSA-N
M.W : 334.32 Pubchem ID :125175
Synonyms :
NSC 344483;Succinimidyl-4-(N-maleimidomethyl cyclohexane)-1-carboxylate;SMCC crosslinker;SMCC, heterobifunctional cross-linker;Succinimidyl 4-(N-maleimidomethyl)cyclohexan-1-carboxylate

Calculated chemistry of [ 64987-85-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.56
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.92
TPSA : 101.06 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) : -8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : -0.09
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 9.96 mg/ml ; 0.0298 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 8.79 mg/ml ; 0.0263 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 24.8 mg/ml ; 0.0743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.88

Safety of [ 64987-85-5 ]

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 [ 64987-85-5 ]

* 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 [ 64987-85-5 ]
  • Downstream synthetic route of [ 64987-85-5 ]

[ 64987-85-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6066-82-6 ]
  • [ 64987-85-5 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1986, vol. 75, # 7, p. 711 - 713
  • 2
  • [ 64987-85-5 ]
  • [ 2450-71-7 ]
  • [ 1036847-90-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 21, p. 6916 - 6926
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