Home Cart 0 Sign in  

[ CAS No. 935278-73-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 935278-73-2
Chemical Structure| 935278-73-2
Structure of 935278-73-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 935278-73-2 ]

Related Doc. of [ 935278-73-2 ]

Alternatived Products of [ 935278-73-2 ]

Product Details of [ 935278-73-2 ]

CAS No. :935278-73-2 MDL No. :MFCD11504966
Formula : C15H24BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :STSRFVDSYZQVNM-UHFFFAOYSA-N
M.W : 293.17 Pubchem ID :42631569
Synonyms :

Calculated chemistry of [ 935278-73-2 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.11
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.114 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0696 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.156 mg/ml ; 0.000533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.33

Safety of [ 935278-73-2 ]

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

Application In Synthesis of [ 935278-73-2 ]

* 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 [ 935278-73-2 ]

[ 935278-73-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 873436-91-0 ]
  • [ 935278-73-2 ]
  • [ 1289543-89-0 ]
YieldReaction ConditionsOperation in experiment
30% With water; sodium hydrogencarbonate In N,N-dimethyl-formamide at 90℃; for 4h; Inert atmosphere; 8- (6-(lH-pyrrol-3-yl)benzo [d] [1,3] dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H- purin-6-amine [DZ3-41].; l-Boc-pyrrole-3-boronic acid pinacol ester (30.9 mg, 0.1053 mmol) was added to PU-H71 (30 mg, 0.0585 mmol) and NaHC03 (14.7 mg, 0.1755 mmol). DMF (1.2 mL) was added and the reaction mixture was evacuated and back filled with nitrogen. This was repeated four times then nitrogen was bubbled through the reaction mixture for 10 minutes. Then H20 (0.1 mL) and Pd(PPh3)2Cl2 (8 mg, 0.0117 mmol) were added and the reaction mixture was heated under nitrogen at 90°C for 4 h. Solvent was removed under reduced pressure and the resulting residue was purified by preparatory TLC (hexane:CH2Cl2:EtOAc:MeOH-NH3 (7N), 2:2:1 :0.5) to give 7.9 mg (30%) of DZ3-41. 1H NMR (500 MHz, CDCl3/MeOH-^) δ 8.16 (s, 1H), 7.02 (s, 1H), 6.99 (s, 1H), 6.86 (m, 1H), 6.76 (m, 1H), 6.21 (m, 1H), 6.02 (s, 2H), 4.07 (t, J= 6.9 Hz, 2H), 2.95 (septet, J= 6.4 Hz, lH), 2.59 (t, J= 7.1 Hz, 2H), 1.96 (m, 2H), 1.19 (d, J= 6.4 Hz, 6H); 13C NMR (125 MHz, CDCl3/MeOH-^) δ 154.4, 152.1, 152.0, 151.0, 149.4, 146.7, 135.9, 131.6, 122.1, 119.1, 117.8, 117.5, 114.6, 111.0, 109.2, 101.9, 53.6, 42.6, 40.6, 27.8, 20.6; HRMS (ESI) m/z[M+H]+ calcd. for C22H26N702S, 452.1869; found 452.1862; HPLC: method A Rt = 6.02, method B Rt = 6.27.
30% Stage #1: 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine; tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate With sodium hydrogencarbonate In N,N-dimethyl-formamide for 0.166667h; Inert atmosphere; Stage #2: With bis-triphenylphosphine-palladium(II) chloride In water; N,N-dimethyl-formamide at 90℃; for 4h; Inert atmosphere;
Same Skeleton Products
Historical Records

Similar Product of
[ 935278-73-2 ]

Chemical Structure| 832697-40-2

A820924[ 832697-40-2 ]

(1-(tert-Butoxycarbonyl)-1H-pyrrol-3-yl)boronic acid

Reason: Derivatives

Related Functional Groups of
[ 935278-73-2 ]

Organoboron

Chemical Structure| 1256360-06-1

[ 1256360-06-1 ]

Ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.99

Chemical Structure| 1256360-08-3

[ 1256360-08-3 ]

Isobutyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.97

Chemical Structure| 1256360-05-0

[ 1256360-05-0 ]

Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.95

Chemical Structure| 942070-45-3

[ 942070-45-3 ]

tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Similarity: 0.90

Chemical Structure| 877060-60-1

[ 877060-60-1 ]

tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Similarity: 0.90

Amides

Chemical Structure| 1256360-06-1

[ 1256360-06-1 ]

Ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.99

Chemical Structure| 1256360-08-3

[ 1256360-08-3 ]

Isobutyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.97

Chemical Structure| 1256360-05-0

[ 1256360-05-0 ]

Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.95

Chemical Structure| 942070-45-3

[ 942070-45-3 ]

tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Similarity: 0.90

Chemical Structure| 877060-60-1

[ 877060-60-1 ]

tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Similarity: 0.90

Related Parent Nucleus of
[ 935278-73-2 ]

Pyrroles

Chemical Structure| 1256360-06-1

[ 1256360-06-1 ]

Ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.99

Chemical Structure| 1256360-08-3

[ 1256360-08-3 ]

Isobutyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.97

Chemical Structure| 1256360-05-0

[ 1256360-05-0 ]

Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.95

Chemical Structure| 1256360-11-8

[ 1256360-11-8 ]

Benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.90

Chemical Structure| 832697-40-2

[ 832697-40-2 ]

(1-(tert-Butoxycarbonyl)-1H-pyrrol-3-yl)boronic acid

Similarity: 0.82