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[ CAS No. 700-06-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 700-06-1
Chemical Structure| 700-06-1
Structure of 700-06-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 700-06-1 ]

CAS No. :700-06-1 MDL No. :MFCD00005632
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 147.17 Pubchem ID :-
Synonyms :
I3C;3-Indolemethanol;NSC 525801;3-Indolylmethanol;1H-Indole-3-methanol;Indinol;3-hydroxymethyl Indole

Calculated chemistry of [ 700-06-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.43
TPSA : 36.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.61 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 5.76 mg/ml ; 0.0391 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.119 mg/ml ; 0.000809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 700-06-1 ]

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

Application In Synthesis of [ 700-06-1 ]

* 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 [ 700-06-1 ]
  • Downstream synthetic route of [ 700-06-1 ]

[ 700-06-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 700-06-1 ]
  • [ 24424-99-5 ]
  • [ 96551-22-3 ]
YieldReaction ConditionsOperation in experiment
15% With dmap; triethylamine In dichloromethane at 20℃; for 1 h; To a solution of indole-3-carbinol (250 mg, 1.70 mmol) and (Boc)2O (371 mg, 1.70 mmol) in dichloromethane (6 mL) was added triethylamine (0.47 mL, 3.40 mmol) followed by DMAP (21 mg, 0.170 mmol).
The reaction mixture was stirred at room temperature for 1 h and poured into water.
The dichloromethane layer was separated, dried over Na2SO4 and concentrated.
The crude product was purified by flash column chromatography on silica gel using 20percent-30percent EtOAc/hexanes as eluent to afford Boc protected indole as solid (60 mg, 0.243 mmol, 15percent).
1H NMR (CDCl3, 300 MHz): δ (ppm) 1.66 (s, 9H), 1.84 (br s, 1H), 4.82 (s, 2H), 7.22-7.36 (m, 2H), 7.57 (s, 1H), 7.64 (dd, 1H, J=0.6, 7.5 Hz), 8.14 (d, 1H, J=8.1 Hz).
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 51, p. 7169 - 7171
[2] Patent: US10047066, 2018, B2, . Location in patent: Page/Page column 336
  • 2
  • [ 700-06-1 ]
  • [ 96551-22-3 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 2, p. 716 - 723
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