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261901-57-9 molecular structure
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3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride

ChemBase ID: 155114
Molecular Formular: C18H29ClN2O3S
Molecular Mass: 388.95246
Monoisotopic Mass: 388.15874148
SMILES and InChIs

SMILES:
CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O.Cl
Canonical SMILES:
CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O.Cl
InChI:
InChI=1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18;/h2,5-6,14-16,21H,3-4,7-13H2,1H3;1H/t16-;/m1./s1
InChIKey:
XQCJOYZLWFNDIO-PKLMIRHRSA-N

Cite this record

CBID:155114 http://www.chembase.cn/molecule-155114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride
IUPAC Traditional name
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl]phenol hydrochloride
Synonyms
(R)-3-[2-[2-(4-Methylpiperidin-1-yl)ethyl]pyrrolidine-1-sulfonyl]phenol hydrochloride
SB 269970A
SB-269970 hydrochloride
CAS Number
261901-57-9
MDL Number
MFCD03788020
PubChem SID
24278708
162249252
PubChem CID
11957684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S7389 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.208131  H Acceptors
H Donor LogD (pH = 5.5) -0.65169156 
LogD (pH = 7.4) 0.9954765  Log P 1.5160043 
Molar Refractivity 96.7765 cm3 Polarizability 38.374374 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL, clear (warmed to 60 °C) expand Show data source
Apperance
powder expand Show data source
Storage Condition
desiccated expand Show data source
under inert gas expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... HTR7(3363) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H28N2O3S · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S7389 external link
Biochem/physiol Actions
Selective 5-HT7 serotonin receptor antagonist.
Legal Information
Sold with the permission of GlaxoSmithKline Pharmaceuticals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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