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23239-51-2 molecular structure
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4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride

ChemBase ID: 131493
Molecular Formular: C17H22ClNO3
Molecular Mass: 323.81448
Monoisotopic Mass: 323.12882125
SMILES and InChIs

SMILES:
C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc1ccc(cc1)O.Cl
Canonical SMILES:
Oc1ccc(cc1)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C.Cl
InChI:
InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1
InChIKey:
IDLSITKDRVDKRV-XHXSRVRCSA-N

Cite this record

CBID:131493 http://www.chembase.cn/molecule-131493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride
IUPAC Traditional name
4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride
Synonyms
N-(p-Hydroxyphenethyl)-4-hydroxynorephedrine hydrochloride
Ritodrine hydrochloride
N-[2-(p-Hydroxyphenyl)ethyl]-N-[2-(p-hydroxyphenyl)-2-hydroxy-1-methylethyl]amine Hydrochloride
N-(p-Hydroxyphenylethyl)-4-hydroxynorephedrine Hydrochloride
Du-21220
Miolene
Prempar
Pre-Par
Ritodrine Hydrochloride
CAS Number
23239-51-2
EC Number
245-514-8
MDL Number
MFCD01657514
PubChem SID
24278672
162225771
PubChem CID
31728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 31728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.154391  H Acceptors
H Donor LogD (pH = 5.5) -0.4678472 
LogD (pH = 7.4) 0.5068871  Log P 1.8155849 
Molar Refractivity 83.0167 cm3 Polarizability 32.40149 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
201-203°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under inert atmosphere expand Show data source
RTECS
DO6524000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ADRB2(154) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - R0758 external link
Biochem/physiol Actions
β2-adrenoceptor agonist; relaxes uterine muscle contraction.
Toronto Research Chemicals - R533700 external link
A β2-Adrenergic agonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Coutinho, et al.: Am. J. Obstet. Gynecol., 104, 1053 (1969)
  • • Wesselius-De Casparis, et al.: Brit. Med. J., 3, 144 (1969)
  • • Larsen, J.F., et al.: Obstet. Gynecol., 67, 607 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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