Home Cart 0 Sign in  

[ CAS No. 103177-37-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 103177-37-3
Chemical Structure| 103177-37-3
Structure of 103177-37-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 103177-37-3 ]

Related Doc. of [ 103177-37-3 ]

Alternatived Products of [ 103177-37-3 ]

Product Details of [ 103177-37-3 ]

CAS No. :103177-37-3 MDL No. :MFCD00864631
Formula : C27H23N5O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NBQKINXMPLXUET-UHFFFAOYSA-N
M.W : 481.50 Pubchem ID :4887
Synonyms :
ONO-1078;ONO-RS-411;SB 205312
Chemical Name :N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide

Calculated chemistry of [ 103177-37-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.15
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 135.27
TPSA : 123.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 4.32
Log Po/w (WLOGP) : 4.44
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 5.12
Consensus Log Po/w : 4.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.44
Solubility : 0.00174 mg/ml ; 0.00000361 mol/l
Class : Moderately soluble
Log S (Ali) : -6.62
Solubility : 0.000116 mg/ml ; 0.000000242 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.46
Solubility : 0.0000000168 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.64

Safety of [ 103177-37-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 103177-37-3 ]

* 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 [ 103177-37-3 ]
  • Downstream synthetic route of [ 103177-37-3 ]

[ 103177-37-3 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 863029-60-1 ]
  • [ 103177-37-3 ]
YieldReaction ConditionsOperation in experiment
81% With potassium phosphate; N,N`-dimethylethylenediamine In DMF (N,N-dimethyl-formamide) at 100℃; for 48 h; Under the nitrogen atmosphere, the purified product obtained in Example 1 (108 mg, 0.40 mmol), the purified product obtained in Example 3 (68 mg, 0.20 mmol), Cul (11.4 mg, 0.04 mmol), potassium phosphate (255 mg, 0.80 mmol) and N, N'- dimethylethylenediamine (13 uL, 0. 08 mmol) were mixed together. The mixture was then added with anhydrous dimethylformamide (1 mL) and stirred at 100 °C for two days. The reaction solution was cooled to room temperature and added with water (15 mL). The resulting solution was acidified to pHl-2 by adding a saturated HCl solution. The precipitated solid was filtered and the resulting solid was suspended in methanol (l0mL) and then filtered to remove the remaining purified product obtained in Example 1. The obtained solid was dissolved in methanol (7mL) by adding sodium acetate (32 mg, 0.40 mmol) and then filtered. The filtrate was added with saturated HCl solution. The precipitated solid was filtered, washed with cold methanol and then dried under vacuum to obtain the target compound as a pale yellow solid (77 mg, 81percent).
Reference: [1] Patent: WO2005/77942, 2005, A1, . Location in patent: Page/Page column 7; 14; 18
  • 2
  • [ 108807-05-2 ]
  • [ 110683-23-3 ]
  • [ 103177-37-3 ]
Reference: [1] Patent: WO2010/2075, 2010, A1, . Location in patent: Page/Page column 17-18
  • 3
  • [ 174403-16-8 ]
  • [ 103177-37-3 ]
Reference: [1] Patent: US5874593, 1999, A,
  • 4
  • [ 1229412-35-4 ]
  • [ 103177-37-3 ]
YieldReaction ConditionsOperation in experiment
95% With TRILITE SCR-B gel type In methanol for 5 h; Reflux To 10 g of N-(4-oxo-2-(l-trityl-lH-tetrazol-5-yl)-4H-chromen-8-yl)-4-(4- phenylbutoxy) benzamide (Pharmacostech) was added 100 ml of methanol, and 10 g of a resin pre-treated with hydrochloric acid of pH 2-3 (TRILITE SCR-B gel type,Mitsubishi Chemical Co.) was added to the reaction mixture, followed by refluxing for5 hours. The solid components were filtered out from the reaction mixture and washed with 100 ml of methanol. The filter-in solution was subject to vacuum distillation to obtain a solid substance and the solid was dissolved in 50 ml of dimethyl acetamide (DMAC). Afterwards, 200 ml of aqueous solution was added to the DMAC solution and stirred for 1 hour at room temperature. Then, the solid formed was filtered out, dried, and left for 5 hours at room temperature to give 6.32 g (yield:95percent) of the standard compound represented by the following Formula 5: melting point, 231-2330C (decomposed); 1H-NMR (DMSOd6, 300 MHz), δ 1.9 (m, 4H), 2,7 (m,2H), 4.0 (t, 2H), 7.0 (s, 2H), 7.1 (s, IH), 7.2-7.3 (m, 5H), 7.6 (t, IH), 7.9 (t, IH), 8.0(m, 2H), 8.3 (t, IH), 10.0 (bs, IH).
Reference: [1] Patent: WO2010/67913, 2010, A1, . Location in patent: Page/Page column 11
  • 5
  • [ 125620-28-2 ]
  • [ 144-55-8 ]
  • [ 103177-37-3 ]
Reference: [1] Patent: US5597929, 1997, A,
  • 6
  • [ 4830-93-7 ]
  • [ 103177-37-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
  • 7
  • [ 99-76-3 ]
  • [ 103177-37-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
  • 8
  • [ 136450-05-0 ]
  • [ 103177-37-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
  • 9
  • [ 30131-16-9 ]
  • [ 110683-22-2 ]
  • [ 103177-37-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
  • 10
  • [ 70977-72-9 ]
  • [ 103177-37-3 ]
Reference: [1] Patent: CN106588897, 2017, A,
  • 11
  • [ 30131-16-9 ]
  • [ 103177-37-3 ]
Reference: [1] Patent: CN106588897, 2017, A,
  • 12
  • [ 55408-10-1 ]
  • [ 136450-06-1 ]
  • [ 103177-37-3 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1065 - 1073
Recommend Products
Same Skeleton Products
Historical Records