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260779-88-2 molecular structure
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4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate

ChemBase ID: 154255
Molecular Formular: C23H31ClFN3O5
Molecular Mass: 483.9607432
Monoisotopic Mass: 483.19362701
SMILES and InChIs

SMILES:
COc1cc(c(cc1C(=O)N[C@H]1CCN(C[C@H]1OC)CCCOc1ccc(cc1)F)Cl)N.O
Canonical SMILES:
CO[C@@H]1CN(CCCOc2ccc(cc2)F)CC[C@@H]1NC(=O)c1cc(Cl)c(cc1OC)N.O
InChI:
InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22+;/m0./s1
InChIKey:
QBYYXIDJOFZORM-IKGOIYPNSA-N

Cite this record

CBID:154255 http://www.chembase.cn/molecule-154255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate
IUPAC Traditional name
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate
Synonyms
cis-4-Amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenxamide monohydrate
Acenalin
Cipril
Cisapride monohydrate
CAS Number
260779-88-2
EC Number
279-689-7
MDL Number
MFCD03305346
PubChem SID
162248394
PubChem CID
13677778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C4740 external link Add to cart Please log in.
Data Source Data ID
PubChem 13677778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.575678  H Acceptors
H Donor LogD (pH = 5.5) -0.1796145 
LogD (pH = 7.4) 1.5941783  Log P 2.4913588 
Molar Refractivity 122.9349 cm3 Polarizability 46.752495 Å3
Polar Surface Area 86.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ~30 mg/mL expand Show data source
Apperance
white solid expand Show data source
RTECS
CU9372000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C23H29N3O4ClF · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C4740 external link
Biochem/physiol Actions
5-HT4 serotonin receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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