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[ CAS No. 64987-85-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 64987-85-5

Chemical Structure| 64987-85-5

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Quality Control of [ 64987-85-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 64987-85-5 ]

SDS Specification

Alternatived Products of [ 64987-85-5 ]

Product Citations

Product Details of [ 64987-85-5 ]

CAS No. :	64987-85-5	MDL No. :	MFCD00009634
Formula :	C₁₆H₁₈N₂O₆	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JJAHTWIKCUJRDK-UHFFFAOYSA-N
M.W :	334.32	Pubchem ID :	125175
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarboxylate

Calculated chemistry of [ 64987-85-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.92
TPSA :	101.06 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	9.96 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	8.79 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	24.8 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.88

Safety of [ 64987-85-5 ]

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

Application In Synthesis of [ 64987-85-5 ]

* 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 [ 64987-85-5 ]

[ 64987-85-5 ] Synthesis Path-Downstream 1~11

1
[ 23214-92-8 ]
[ 64987-85-5 ]
[ 400647-59-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5071 - 5075

2
5-(2-aminoethyl)indole-3-acetic acid [ No CAS ]
[ 64987-85-5 ]
5-{2-[4-(maleimidomethyl)cyclohexane-1-carboxamido]ethyl}indole-3-acetic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 3229 - 3240

3
6-(2-aminoethyl)indole-3-acetic acid [ No CAS ]
[ 64987-85-5 ]
[6-(2-[4-(2,5-dioxo-2,5-dihydro-pyrrol-1-ylmethyl)-cyclohexanecarbonyl]-amino}-ethyl)-1<i>H</i>-indol-3-yl]-acetic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 3229 - 3240

4
[ 872854-10-9 ]
[ 64987-85-5 ]
[ 872854-12-1 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 1295 - 1306

5
[ 872854-06-3 ]
[ 64987-85-5 ]
[ 872854-08-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 1295 - 1306

6
[ 872854-03-0 ]
[ 64987-85-5 ]
[ 872854-01-8 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 1295 - 1306

7
[ 64987-85-5 ]
[ 77420-96-3 ]
[ 872854-14-3 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 1295 - 1306

8
[ 912816-65-0 ]
[ 64987-85-5 ]
4-(2,5-dioxo-2,5-dihydro-pyrrol-1-ylmethyl)-cyclohexanecarboxylic acid (3-{2-methoxy-4-[5-(4-methyl-piperazin-1-yl)-1<i>H</i>,1'<i>H</i>-[2,5']bibenzoimidazolyl-2'-yl]-phenoxy}-propyl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 6444 - 6452

9
[ 64987-85-5 ]
[ 60-32-2 ]
[ 172100-40-2 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 420℃; for 4h;	DIEA (78 pL, 0.50 mmol) and 6-aminohexanoic acid (44 mg, 0.33 mmol) were added to a solution of succinimidyl-4-(N-maleimidomethyl)cyclohexane-1 -carboxylate (0.30 mmol) in DMF (5 mL) in a 40 mL vial, and the reaction mixture was stirred at rt for 4 h. Thereaction mixture was then purified by HPLC and lyophilized to give 76-(4-((2,5-dioxo-2,5- dihydro-1 H-pyrrol-1 -yl)methyl)cyclohexanecarboxam ido)hexanoic acid (i-2). MS (M+1) =351, 1H-NMR (MeOD, 400 MHz) O 7.79 (bs, 1H), 6.76 (s, 2H), 3.29 (d, 2H, J=4.4 Hz), 3.10 (m, 2H), 2.24 (t, 2H, J=7.2 Hz), 2.07 (m, 4H), 1.56(m, 3H) 1.43 (m, 3H), 1.33 (m, 3H), 0.97 (m, 2 H).
	In water; N,N-dimethyl-formamide; at 20℃; for 4.08333h;	A solution of succinimidyl 4-[N-maleimidomethyl]cyclohexane-l-carboxylate (PIERCE Ref: 22360) (25 mmol) in DMF (10OmL) was stirred for 5 min, and was added at room temperature to a solution of 6-aminohexanoic acid (50 mmol) (SIGMA Ref: A2504) in H2O(50 mL). The mixture was stirred for 4h at room temperature. Dichloromethane was added(100 mL) and the organic layer was washed with water (3x150 mL) and then with 5percent aqueous citric acid (3x150 mL) to remove 6-aminohexanoic acid excess. The organic layer was dried under vacuum and the resulting white powder was stored at -200C.

Reference： [1]Patent: WO2016/71856,2016,A1 .Location in patent: Page/Page column 113
[2]Patent: WO2007/113687,2007,A2 .Location in patent: Page/Page column 44

10
tranexamic acid [ No CAS ]
[ 64987-85-5 ]
4-[((N-maleimidomethyl)cyclohexanecarboxamido)methyl]cyclohexanecarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; N,N-dimethyl-formamide; at 20℃; for 4.08333h;	A solution of succinimidyl 4-[N-maleimidomethyl]cyclohexane-l-carboxylate (PIERCE Ref: 22360) (25 mmol) in DMF (100 mL) was stirred for 5 min, and was added at room temperature to a solution of tralphapiji-4-(aminomethyl)cyclohexanecarboxylic acid (50 mmol) (SIGMA ref: 08455) in H2O (50 mL). The mixture was stirred for 4h at room temperature. Dichloromethane was added (100 mL) and the organic layer was washed with water (3x150 mL) and then with 5percent aqueous citric acid (3x150 mL) to remove trans-4- <n="46"/>(aminomethyl)cyclohexanecarboxylic acid excess. The organic layer was dried under vacuum and the resulting white powder was stored at -20°C.

Reference： [1]Patent: WO2007/113687,2007,A2 .Location in patent: Page/Page column 44-45

11
C₅₆H₉₆N₆O₁₃ [ No CAS ]
[ 64987-85-5 ]
C₆₈H₁₀₉N₇O₁₆ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4759 - 4765

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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H261	In contact with water releases flammable gas
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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