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919289-58-0(anhydrous) molecular structure
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4-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl]phenol hydrate hydrochloride

ChemBase ID: 134097
Molecular Formular: C22H32ClNO3
Molecular Mass: 393.94738
Monoisotopic Mass: 393.20707157
SMILES and InChIs

SMILES:
C[C@@H](CN1CCC(CC1)Cc1ccccc1)[C@H](c1ccc(cc1)O)O.O.Cl
Canonical SMILES:
C[C@H]([C@H](c1ccc(cc1)O)O)CN1CCC(CC1)Cc1ccccc1.O.Cl
InChI:
InChI=1S/C22H29NO2.ClH.H2O/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;;/h2-10,17,19,22,24-25H,11-16H2,1H3;1H;1H2/t17-,22+;;/m0../s1
InChIKey:
FEINQVNMUYISNW-HVDCVHHPSA-N

Cite this record

CBID:134097 http://www.chembase.cn/molecule-134097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl]phenol hydrate hydrochloride
IUPAC Traditional name
4-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl]phenol hydrate hydrochloride
Synonyms
[R-(R*,S*)]-α-(4-Hydroxyphenyl)-β-methyl-4-(phenylmethyl)-1-piperidinepropanol hydrochloride hydrate
Ro 25-6981 hydrochloride hydrate
CAS Number
919289-58-0(anhydrous)
PubChem SID
24278680
162228374
PubChem CID
71308760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
R7150 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.111271  H Acceptors
H Donor LogD (pH = 5.5) 0.8371257 
LogD (pH = 7.4) 2.0728405  Log P 3.437015 
Molar Refractivity 103.2125 cm3 Polarizability 40.30962 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white powder expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... GRIN2B(2904) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R7150 external link
Biochem/physiol Actions
Potent and selective antagonist of NMDA glutamate receptors containing the NR2B subunit.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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