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Chemistry
Heterocyclic Building Blocks
Piperazines
thiazole-hydrochloride
2-(Piperazin-1-yl)thiazole hydrochloride
Chemistry
Heterocyclic Building Blocks
Piperazines
Thiazoles
thiazole-hydrochloride

[ CAS No. 209733-13-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 209733-13-1
Chemical Structure| 209733-13-1
Structure of 209733-13-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 209733-13-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 209733-13-1 ]

SDS Specification
Alternatived Products of [ 209733-13-1 ]

Product Details of [ 209733-13-1 ]

CAS No. :209733-13-1 MDL No. :MFCD08752687
Formula : C7H12ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :BIHQYKGSYPXHRN-UHFFFAOYSA-N
M.W : 205.71 Pubchem ID :23467106
Synonyms :

Calculated chemistry of [ 209733-13-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.44
TPSA : 56.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.17 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.3 mg/ml ; 0.00633 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 3.37 mg/ml ; 0.0164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 209733-13-1 ]

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

Application In Synthesis of [ 209733-13-1 ]

* 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.

  • Downstream synthetic route of [ 209733-13-1 ]

[ 209733-13-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1357456-73-5 ]
  • [ 209733-13-1 ]
  • [ 1357456-62-2 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; (1S,2S)-4-Oxo-2-(thiophene-3-yl)cyclohexanecarboxylic acid 5 (124 mg, 0.55 mmol) and 2-(piperazin-1-yl)-1H-benzimidazole hydrochloride (127 mg, 0.46 mmol) were dissolved in tetrahydrofuran (7.60 mL), and HOBt (106 mg, 0.69 mmol) was added followed by diisopropyl ethyl amine (120 μL, 0.69 mmol) and PS-carbodimide (1.24 g, 1.38 mmol). The reaction mixture was put in a shaker at rt overnight. Upon completion, PS-trisamine (674 mg, 2.30 mmol) was added, and the resulting mixture was further shaken at rt for 2 h. Filtration of the resins followed by evaporation of the solvent afforded crude (3S,4S)-4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]carbonyl}-3-(thiophen-3-yl)cyclohexanone, which was used directly in the next step without further purification.
Reference： [1]Location in patent: experimental part Anthony Romero; Hastings, Nicholas B.; Moningka, Remond; Guo, Zhiqiang; Wang, Ming; Di Salvo, Jerry; Lei, Ying; Trusca, Dorina; Deng, Qiaolin; Tong, Vincent; Terebetski, Jenna L.; Ball, Richard G.; Ujjainwalla, Feroze [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 2, p. 1014 - 1018]
  • 2
  • [ 1357456-73-5 ]
  • [ 209733-13-1 ]
  • [ 1357456-00-8 ]
  • C27H34N4O2S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 2: acetic acid / methanol; 1,2-dichloro-ethane / 20 - 55 °C
Reference： [1]Anthony Romero; Hastings, Nicholas B.; Moningka, Remond; Guo, Zhiqiang; Wang, Ming; Di Salvo, Jerry; Lei, Ying; Trusca, Dorina; Deng, Qiaolin; Tong, Vincent; Terebetski, Jenna L.; Ball, Richard G.; Ujjainwalla, Feroze [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 2, p. 1014 - 1018]
  • 3
  • [ 209733-13-1 ]
  • 1,3-dimethyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde [ No CAS ]
  • 1,3-dimethyl-7-(3-methylbenzyl)-8-((4-(thiazol-2-yl)piperazin-1-yl)methyl)-1H-purine-2,6(3H,7H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
57.1% Stage #1: 2-(piperazin-1-yl)thiazole hydrochloride; 1,3-dimethyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde With triethylamine In dichloromethane at 20℃; Stage #2: With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 3h; 45 Example 45. l,3-dimethyl-7-(3-methylbenzyl)-8-((4-(thiazol-2-yl)piperazin-l-yl)methyl)-lH- e (Cpd. 10) Example 45. l,3-dimethyl-7-(3-methylbenzyl)-8-((4-(thiazol-2-yl)piperazin-l-yl)methyl)-lH- e (Cpd. 10) To l,3-dimethyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-lH-purine-8-carbaldehyde (31.2 mg, 0.1 mmol) and 2-(piperazin-l-yl)thiazole, HQ (41.1 mg, 0.200 mmol) was added CH2C12 (Volume: 2 mL) and then Et3N (0.028 mL, 0.2 mmol) at rt. The mixture was stirred for 3-5 min and sodium triacetoxyborohydride (127 mg, 0.600 mmol) was added. The mixture was stirred at rt for 3 h and was poured into CH2Cl2/Na2C03(aq) (3 mL/3 mL). The aqueous layer was extracted with CH2C12 (3 mL x 2). The combined organic layer was dried (Na2S04) and filtered. After removal of solvent, the crude product was purified by silica gel chromatography using 50-100% EtOAc/hexane as the eluent to give l,3-dimethyl-7-(3-methylbenzyl)-8-((4-(thiazol-2-yl)piperazin-l-yl)methyl)-lH-purine- 2,6(3H,7H)-dione (28 mg, 0.057 mmol, 57.1 % yield). H NMR (400 MHz, Chloroform-if) δ 7.23 - 7.16 (m, 2H), 7.09 (d, = 7.8 Hz, 1H), 6.96 - 6.88 (m, 2H), 6.59 (d, = 3.7 Hz, 1H), 5.76 (s, 2H), 3.60 (d, = 4.2 Hz, 5H), 3.47 (s, 4H), 3.42 (d, = 1.3 Hz, 3H), 2.57 (s, 4H), 2.31 (d, = 4.3 Hz, 3H); MS (M+H)+= 466.
Reference： [1]Current Patent Assignee: UNIVERSITY OF COLORADO (SYSTEM); GOVERNMENT OF THE UNITED STATES - WO2016/86008, 2016, A1 Location in patent: Paragraph 0287

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