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[ CAS No. 35700-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35700-40-4
Chemical Structure| 35700-40-4
Structure of 35700-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35700-40-4 ]

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Product Details of [ 35700-40-4 ]

CAS No. :35700-40-4 MDL No. :MFCD00671526
Formula : C9H8O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UHXBMSNEECJPSX-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :2795014
Synonyms :

Calculated chemistry of [ 35700-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.75
TPSA : 46.53 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.38 mg/ml ; 0.00841 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.52 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.45 mg/ml ; 0.00885 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 35700-40-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35700-40-4 ]

* 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 [ 35700-40-4 ]

[ 35700-40-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 496-16-2 ]
  • [ 124-38-9 ]
  • [ 35700-40-4 ]
  • 2
  • [ 35700-40-4 ]
  • [ 123266-63-7 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; at 20℃; for 2h; EXAMPLE 39; 2-[f2,3-Dihydro-benzofuran-7-carbonyl)-aminol-indan-2-carboxylic acid ethyl ester (39):To a solution of 2,3-dihydro-benzofuran-7-carboxylic acid (394mg, 2.4mmol) in DCM (1OmL) is added oxalyl chloride (0.85mL, 9.6mmol). The resulting solution is stirred at RT for 2h. After the removal of DCM and excess oxalyl chloride, the residue, 2-amino-indan-2- carboxylic acid ethyl ester (500mg, 2.4mmol) and DIPEA (3.17mL, 19.2mmol) are dissolved in DCM (2OmL). The resulting solution is stirred at RT overnight. The reaction solution is diluted with DCM (4OmL) and washed with water (I x 5mL) and brine (2 x 5mL). The67 <n="69"/>organic layer is dried over anhydrous Na2SO4 and concentrated in vacuo. The residue is purified by flash column chromatography (12Og silica gel, gradient elution: 0%-20% EtOAc in heptane) to give a pure product (39) as white solid (635mg, 75%).1H NMR (CDCl3, 300MHz): delta 1.23(t, 3H), 3.22(t, 2H), 3.40(d, 2H), 3.77(d, 2H), 4.26(q, 2H), 4.67(t, 2H), 6.93(t, IH), 7.17-7.30(m, 6H), 7.87(d, IH), 8.18(s, H) LC/MS (ES+) m/z = 352.12
  • 3
  • [ 35700-40-4 ]
  • [ 41177-72-4 ]
YieldReaction ConditionsOperation in experiment
0.24 g (50.3%) With bromine; iron; In acetic acid; b. Preparation of 5-bromo-2,3-dihydrobenzo[b]furan-7-carboxylic acid (15b) To an ice-cooled acetic acid solution (5 ml) of 2,3-dihydrobenzo[b]furan-7-carboxylic acid (15a) (0.33 g, 2.0 mmol) there was added iron (8 mg, 0.14 mmol) and bromine (0.32 g, 2.0 mmol) in 1 ml of acetic acid. The mixture was stirred at room temperature for 18 hours and then poured into water (20 ml). After cooling in the freezer for 11/2 hours the product was collected on a filter, and recrystallized from ethyl acetate to give 0.24 g (50.3%) of 15b as a white crystalline solid, mp 228-229 C.
0.24 g (50.3%) With bromine; iron; In acetic acid; b. Preparation of 5-bromo-2,3-dihydrobenzo[b]furan-7-carboxylic acid (15b) To an ice-cooled acetic acid solution (5 ml) of 2,3-dihydrobenzo[b]furan-7-carboxylic acid (15a) (0.33 g, 2.0 mmol) there was added iron (8 mg, 0.14 mmol) and bromine (0.32 g, 2.0 mmol) in 1 ml of acetic acid. The mixture was stirred at room temperature for 18 hours and then poured into water (20 ml). After cooling in the freezer for 1 1/2 hours the product was collected on a filter, and recrystallized from ethyl acetate to give 0.24 g (50.3%) of 15b as a white crystalline solid, mp 228-229C.
  • 4
  • [ 75934-15-5 ]
  • [ 35700-40-4 ]
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