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[ CAS No. 1852-04-6 ] {[proInfo.proName]}

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Chemical Structure| 1852-04-6
Chemical Structure| 1852-04-6
Structure of 1852-04-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1852-04-6 ]

CAS No. :1852-04-6 MDL No. :MFCD00004444
Formula : C11H20O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LWBHHRRTOZQPDM-UHFFFAOYSA-N
M.W : 216.27 Pubchem ID :15816
Synonyms :
Undecanedioic acid

Calculated chemistry of [ 1852-04-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.53
TPSA : 74.6 Ų

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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.4 mg/ml ; 0.00645 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0293 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.14 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.77

Safety of [ 1852-04-6 ]

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 [ 1852-04-6 ]

* 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.

  • Upstream synthesis route of [ 1852-04-6 ]
  • Downstream synthetic route of [ 1852-04-6 ]

[ 1852-04-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1852-04-6 ]
  • [ 821-99-8 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1972, vol. 6, # 5, p. 283 - 286[2] Khimiko-Farmatsevticheskii Zhurnal, 1972, vol. 6, # 5, p. 11 - 14
  • 2
  • [ 1852-04-6 ]
  • [ 3937-56-2 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1972, vol. 6, # 5, p. 283 - 286[2] Khimiko-Farmatsevticheskii Zhurnal, 1972, vol. 6, # 5, p. 11 - 14
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