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CAS No. : | 155148-31-5 | MDL No. : | MFCD04974488 |
Formula : | C28H62Cl8N8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UEUPDYPUTTUXLJ-UHFFFAOYSA-N |
M.W : | 794.47 | Pubchem ID : | 65014 |
Synonyms : |
AMD3100 octahydrochloride;JM3100 octahydrochloride;Plerixafor 8HCl;SID791 octahydrochloride;Plerixafor octahydrochloride
|
Chemical Name : | 1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride |
Num. heavy atoms : | 44 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.79 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 237.93 |
TPSA : | 78.66 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.6 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 6.4 |
Log Po/w (WLOGP) : | 3.48 |
Log Po/w (MLOGP) : | 1.94 |
Log Po/w (SILICOS-IT) : | 1.71 |
Consensus Log Po/w : | 2.71 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -8.63 |
Solubility : | 0.00000184 mg/ml ; 0.0000000023 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -7.84 |
Solubility : | 0.0000114 mg/ml ; 0.0000000143 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.57 |
Solubility : | 0.0000212 mg/ml ; 0.0000000267 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 1,4-bis(bromomethyl)benzene; Cyclamphosphine oxide With sodium carbonate In N,N-dimethyl-formamide for 24h; Heating; Stage #2: With hydrogenchloride for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | Stage #1: 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane-5,7,12-trione) With dimethylsulfide borane complex In tetrahydrofuran for 43h; Heating; Stage #2: With hydrogenchloride In methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 73 percent / diisopropylethylamine / acetonitrile / 42 h / Heating 2.1: borane dimethyl sulfide complex / tetrahydrofuran / 43 h / Heating 2.2: 64 percent / HCl / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 35 percent / methanol / 24 h / Heating 2.1: 73 percent / diisopropylethylamine / acetonitrile / 42 h / Heating 3.1: borane dimethyl sulfide complex / tetrahydrofuran / 43 h / Heating 3.2: 64 percent / HCl / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 73 percent / diisopropylethylamine / acetonitrile / 42 h / Heating 2.1: borane dimethyl sulfide complex / tetrahydrofuran / 43 h / Heating 2.2: 64 percent / HCl / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: POCl3; Et3N / CHCl3; dimethylformamide / 58 h / Heating 2.1: Na2CO3 / dimethylformamide / 24 h / Heating 2.2: HCl / 24 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In methanol; | 1,4,8,11-Tetraazacyclotetradecane 1 (0.205 mol) was dissolved in a mixture of water(160 mL) and chloroform (160 mL); sodium carbonate (0.205 mol) and a, a0-dibromop-xylene 2 (0.1mol) were added, followed by addition of 10% of TBAB catalyst(0.0205 mol). The solution was refluxed for 1-2 h, cooled to room temperature, pouredinto ice cold water and extracted with toluene (3x200 mL). The organic phases werecombined, dried over anhydrous MgSO4 and concentrated in vacuo to give a white solid3. The obtained solid material was dissolved in a minimum amount of dry methanol(250 mL) and dry HCl gas was gently passed through the solution to form a white precipitatewhich was filtered and dried to give 3 octahydrochloride. Yield 92% with 99.6% purity, free base mp 131-132C, lit mp 129-131C;16 HClsalt mp 240.0-245.5C, lit mp 232C.7Free Base IR (cm1): 3417, 3283, 2937, 2817, 1645, 1531, 1464, 751; 1H NMR(400 MHz, CDCl3) 7.28 (s, 4H), 4.08 (s, 4H), 3.36 (bb, 8H), 3.26 (bb, 8H), 3.18-3.17(m, 4H), 2.59-2.59 (m, 16H),179-1.68 (m, 4H), 1.58-1.48 (m,4H); 13C NMR (100 MHz,CDCl3): 26.4, 29.6, 47.9, 48.1, 49.2, 50.10, 50.4, 51.2, 52.2, 54.9, 58.3, 129.2. 137.2.HRMS (M1): Calcd for C28 H55N8, 502.78196; Found (HRMS (M1)),503.44962.7 (See Figure 1)Anal. Calcd for C28 H55N8: C, 66.75; H, 11.00; N, 22.24. Found: C, 66.85; H,10.81; N, 22.19. |
A195007[ 110078-46-1 ]
1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene
Reason: Free-salt