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[ CAS No. 570391-20-7 ] {[proInfo.proName]}

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Chemical Structure| 570391-20-7
Chemical Structure| 570391-20-7
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Product Details of [ 570391-20-7 ]

CAS No. :570391-20-7 MDL No. :MFCD12405397
Formula : C6H4BrIO Boiling Point : -
Linear Structure Formula :- InChI Key :IQYQJLWQIUGDTI-UHFFFAOYSA-N
M.W : 298.90 Pubchem ID :22630182
Synonyms :

Calculated chemistry of [ 570391-20-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.88
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0286 mg/ml ; 0.0000955 mol/l
Class : Moderately soluble
Log S (Ali) : -3.0
Solubility : 0.302 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0727 mg/ml ; 0.000243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 570391-20-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 570391-20-7 ]

* 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 [ 570391-20-7 ]

[ 570391-20-7 ] Synthesis Path-Downstream   1~4

  • 1
  • 5-bromo-3-amino-phenol [ No CAS ]
  • [ 570391-20-7 ]
  • 2
  • 3-bromo-5-iodophenyl boronic acid pinacol ester [ No CAS ]
  • [ 570391-20-7 ]
  • 3
  • [ 591-18-4 ]
  • [ 570391-20-7 ]
YieldReaction ConditionsOperation in experiment
86% With potassium hydrogen difluoride; dihydrogen peroxide; In water; N,N-dimethyl-formamide; at 20℃; for 16h; General procedure: [00184] To C (79,3 mg, 0.189 mmol) in DMF (0.6 ml.) was added KHF2 (44.3 mg, 0.567 mmol, 3.0 equiv) and H202 (56 of 30percent w/w in H20, 0,49 mmol, 2.6 equiv), and the mixture was stirred at room temperature for 16 h and then partitioned between H20 and ethyl acetate (4 mL each). The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (4 mL). The combined organic layer was washed with H20 (3 mL) and brine (2 mL), dried over MgS04, and concentrated. The residue was purified by flash column chromatography (0 -> 50percent ethyl acetate in hexanes) to afford the product as a colorless solid (35.3 mg, 87percent yield). : 1 NMR (500 MHz, CDCk) delta 7.62 (s, 1H), 7.46 - 7.42 (m, 1H), 7.25 (d, J= 0.9 Hz, IH), 6.55 (bs, IH), 2.59 (s, 3H). 13C MR (126 MHz, CDCI3) delta 197.94 (s), 157.18 (s), 139.47 (s), 124.30 (s), 123.89 (s), 123.30 (s), 113.94 (s), 26.96 (s). HRMS (ESI-) calcd for [C8H6Br02-] ( -H+): 212.9557, found: 212.9557.
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