Basic information
- CAS
195514-23-9- Standard SMILES
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1- InChIKey
XCCRAOPQCACRFC-OIFRRMEBSA-N- Molecular formula
- C38H47NO11
- Average molar mass
- 693.8 g/mol
- Monoisotopic mass
- 693.31491132
Names & identifiers
- Preferred name
- 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
- IUPAC
- 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
- English name
- AP1867
- Molecular formula
- C38H47NO11
- Molecular weight
- 693.78
Names & synonyms
195514-23-9{3-[3-(3,4-dimethoxy-phenyl)-1-(1-{1-[2-(3,4,5-trimethoxy-phenyl)-butyryl]-piperidin-2yl}-vinyloxy)-propyl]-phenoxy}-acetic acid2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid(3-(3-(3,4-Dimethoxy-Phenyl)-1-(1-(1-(2-(3,4,5-Trimethoxy-Phenyl)-Butyryl)-Piperidin-2yl)-Vinyloxy)-Propyl)-Phenoxy)-Acetic Acid2-(3-((1R)-3-(3,4-dimethoxyphenyl)-1-((2S)-1-((2S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acidRefChem:454821961-438-4AP1867MFCD318137762-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acidCHEMBL110674AP 1867
Show more names
AP-1867,AP1867(1R)-1-[3-(Carboxymethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl (2S)-1-[(2S)-1-oxo-2-(3,4,5-trimethoxyphenyl)butyl]-2-piperidinecarboxylate({3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-[(2S)-1-oxo-2-(3,4,5-trimethoxyphenyl)butyl]hexahydropyridin-2-yl]carbonyl}oxy)propyl]phenyl}oxy)acetic acid
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 18
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,050
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 814.2 · 814.2±65.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, protect from light
- solubility
- 125 mg/mL · DMSO : ≥ 125 mg/mL (180.17 mM);Water : < 0.1 mg/mL (insoluble)
- form
- Solid
- pka
- 3.14 · 3.14±0.10(Predicted)
- color
- Light yellow to yellow
- InChIKey
- XCCRAOPQCACRFC-OIFRRMEBSA-N
- SMILES
- N1(C(=O)[C@H](C2=CC(OC)=C(OC)C(OC)=C2)CC)CCCC[C@H]1C(O[C@@H](C1=CC=CC(OCC(O)=O)=C1)CCC1=CC=C(OC)C(OC)=C1)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
UsesAP1867 is a synthetic FKBP12F36V-directed ligand[1].
Suppliers44 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
北京炎礼生物科技有限公司18600731423 · [email protected]
苏州合森医药科技有限公司17621975170; 17621975170 · [email protected]
Aladdin Scientific[email protected]
西安瑞成医药科技有限责任公司18220540598; 18291828687 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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