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[ CAS No. 629-11-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 629-11-8
Chemical Structure| 629-11-8
Structure of 629-11-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 629-11-8 ]

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Product Details of [ 629-11-8 ]

CAS No. :629-11-8 MDL No. :MFCD00002985
Formula : C6H14O2 Boiling Point : -
Linear Structure Formula :HOCH2(CH2)4CH2OH InChI Key :-
M.W : 118.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 629-11-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.28
TPSA : 40.46 ?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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 44.4 mg/ml ; 0.376 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 23.5 mg/ml ; 0.199 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 9.24 mg/ml ; 0.0782 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 629-11-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 629-11-8 ]

* 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 [ 629-11-8 ]

[ 629-11-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 10147-11-2 ]
  • [ 577-91-3 ]
  • [ 129397-83-7 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethyl]-2-benzyl-7-benzylethynyl-benzofuran-3-carboxylic acid, 6-hydrohexyl ester [ No CAS ]
  • 2
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 10147-11-2 ]
  • [ 129397-83-7 ]
  • [ 452282-75-6 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-ethyl]-7-methoxy-2-benzyl-benzo[b]furan-3-carboxylic acid, 6-hydroxy-hexyl ester [ No CAS ]
  • 3
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 705-31-7 ]
  • [ 577-91-3 ]
  • [ 129397-83-7 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethyl]-2-(4-trifluoromethylphenyl)-7-(4-trifluoromethylphenyl)ethynyl-benzofuran-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 4
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 705-31-7 ]
  • [ 129397-83-7 ]
  • [ 452282-75-6 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-ethyl]-7-methoxy-2-(4-trifluoromethylphenyl)-benzo[b]furan-3-carboxylic acid, 6-hydroxy-hexyl ester [ No CAS ]
  • 5
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 577-91-3 ]
  • [ 129397-83-7 ]
  • [ 536-74-3 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethyl]-2-phenyl-7-phenylethynyl-benzofuran-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 6
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 129397-83-7 ]
  • [ 536-74-3 ]
  • [ 452282-75-6 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-ethyl]-7-methoxy-2-phenyl-benzo[b]furan-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 7
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 577-91-3 ]
  • [ 129397-83-7 ]
  • [ 768-60-5 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethyl]-2-(4-methoxyphenyl)-7-(4-methoxyphenyl)ethynyl-benzofuran-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 8
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 129397-83-7 ]
  • [ 768-60-5 ]
  • [ 452282-75-6 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-ethyl]-7-methoxy-2-(4-methoxyphenyl)-benzo[b]furan-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 9
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 577-91-3 ]
  • [ 129397-83-7 ]
  • [ 766-97-2 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethyl]-2-(4-methylphenyl)-7-(4-methylphenyl)ethynyl-benzofuran-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 10
  • [ 629-11-8 ]
  • [ 201230-82-2 ]
  • [ 129397-83-7 ]
  • [ 452282-75-6 ]
  • [ 766-97-2 ]
  • 5-[2-(1-(S)-benzyl-2-hydroxy-ethylcarbamoyl)-ethyl]-7-methoxy-2-(4-methylphenyl)-benzo[b]furan-3-carboxylic acid, 6-hydroxyhexyl ester [ No CAS ]
  • 11
  • [ 629-11-8 ]
  • [ 127903-20-2 ]
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