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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+ |
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CAS No. : | 250612-42-1 | MDL No. : | MFCD20134101 |
Formula : | C31H43F6N9O12 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 847.72 | Pubchem ID : | - |
Synonyms : |
Cyclo(RGDyK)
|
Chemical Name : | 2,2,2-Trifluoroacetic acid compound with 2-((2S,5R,8S,11S)-8-(4-aminobutyl)-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid (2:1) |
Num. heavy atoms : | 58 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.52 |
Num. rotatable bonds : | 15 |
Num. H-bond acceptors : | 20.0 |
Num. H-bond donors : | 13.0 |
Molar Refractivity : | 203.0 |
TPSA : | 365.55 Ų |
GI absorption : | Low |
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) : | -13.48 cm/s |
Log Po/w (iLOGP) : | 0.51 |
Log Po/w (XLOGP3) : | -2.83 |
Log Po/w (WLOGP) : | -1.25 |
Log Po/w (MLOGP) : | -2.81 |
Log Po/w (SILICOS-IT) : | -1.36 |
Consensus Log Po/w : | -1.55 |
Lipinski : | 3.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 5.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -2.4 |
Solubility : | 3.38 mg/ml ; 0.00399 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.29 |
Solubility : | 0.0434 mg/ml ; 0.0000512 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.5 |
Solubility : | 0.00267 mg/ml ; 0.00000315 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.31 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 | UN#: | 3077 |
Hazard Statements: | H302-H319-H332-H372-H400 | Packing Group: | Ⅲ |
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 |
---|---|---|
50% | With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride / dichloromethane / 3.5 h / 20 °C 2: dichloromethane / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 24h; | 8.8-1 (Preparation of compound IV) A DMF solution (680 mL) of compound II (28.8 mg, 0.034 mmol) and compound III (23.2 mg, 0.068 mmol) was stirred, and DIEA (16.8 µL, 0.10 mmol) was added. After stirring the solution at room temperature for 24 hours, and the mixture was directly purified with a reverse phase HPLC with the same condition as that employed in the preparation of compound I to obtain the target compound (14.0 mg, 43%). 1H NMR (500 MHz, CD3OD, 25°C) δ7.00 (d, J = 6.5 Hz, 2H), 6.68 (d, J = 6.5 Hz, 2H), 4.74 (t, J = 7.0 Hz, 1H), 4.41 (q, J = 7.0 Hz, 1H), 4.26-4.30 (m, 2H), 3.91-3.86 (m, 1H), 3.22-3.18 (m, 1H), 3.14-3.10 (m, 1H), 3.09 (t, J = 6.5 Hz, 2H), 2.91-2.85 (m, 2H), 2.84-2.78 (m, 5H), 2.59 (t, J = 9.5 Hz, 2H), 2.64-2.60 (m, 1H), 2.58 (dd, J = 16.5, 9.0 Hz, 1H), 2.19 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 1.92-1.82 (m, 1H), 1.74-1.60 (m, 6H), 1.57-1.44 (m, 3H), 1.44-1.32 (m, 2H), 1.09-0.90 (m, 2H); ESI-HRMS m/z calcd for C37H53N10O13 ([M+H]+) 845.3788, found 845.3769. |
43% | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 24h; | 8.8-1 (Preparation of compound IV) A DMF solution (680 mL) of compound II (28.8 mg, 0.034 mmol) and compound III (23.2 mg, 0.068 mmol) was stirred, and DIEA (16.8 µL, 0.10 mmol) was added. After stirring the solution at room temperature for 24 hours, and the mixture was directly purified with a reverse phase HPLC with the same condition as that employed in the preparation of compound I to obtain the target compound (14.0 mg, 43%). 1H NMR (500 MHz, CD3OD, 25°C) δ7.00 (d, J = 6.5 Hz, 2H), 6.68 (d, J = 6.5 Hz, 2H), 4.74 (t, J = 7.0 Hz, 1H), 4.41 (q, J = 7.0 Hz, 1H), 4.26-4.30 (m, 2H), 3.91-3.86 (m, 1H), 3.22-3.18 (m, 1H), 3.14-3.10 (m, 1H), 3.09 (t, J = 6.5 Hz, 2H), 2.91-2.85 (m, 2H), 2.84-2.78 (m, 5H), 2.59 (t, J = 9.5 Hz, 2H), 2.64-2.60 (m, 1H), 2.58 (dd, J = 16.5, 9.0 Hz, 1H), 2.19 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 1.92-1.82 (m, 1H), 1.74-1.60 (m, 6H), 1.57-1.44 (m, 3H), 1.44-1.32 (m, 2H), 1.09-0.90 (m, 2H); ESI-HRMS m/z calcd for C37H53N10O13 ([M+H]+) 845.3788, found 845.3769. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54.5 mg | In dichloromethane for 2h; | 8.8-1 Subsequently, this protected peptide obtained was dissolved in a solution of TFA/methylene chloride (1:1) for 2 hours to perform deprotection. The mixture was concentrated under reduced pressure, and directly purified by a reverse phase HPLC with a linear gradient condition of 20 - 80% acetonitrile aqueous solution (0.1% TFA) over 40 minutes. Yield: 54.5 mg, 77% (2-step yield). ESI-HRMS m/z calcd for C27H41N9O8 ([M+H]+) 620.3151, found 620.3169. |
54.5 mg | In dichloromethane for 2h; | 8.8-1 Subsequently, this protected peptide obtained was dissolved in a solution of TFA/methylene chloride (1:1) for 2 hours to perform deprotection. The mixture was concentrated under reduced pressure, and directly purified by a reverse phase HPLC with a linear gradient condition of 20 - 80% acetonitrile aqueous solution (0.1% TFA) over 40 minutes. Yield: 54.5 mg, 77% (2-step yield). ESI-HRMS m/z calcd for C27H41N9O8 ([M+H]+) 620.3151, found 620.3169. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56 % | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45 % | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88 % | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.5 mg | With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; Inert atmosphere; |
A1219111[ 217099-14-4 ]
Cyclo(L-arginylglycyl-L-α-aspartyl-D-tyrosyl-L-lysyl)
Reason: Salt