CAS 23239-51-2|4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride|N-(p-Hydroxyphenethyl)-4-hydroxynorephedrine hydrochloride|4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphe...

General Information

Structure

Molecular Formula

C₁₇H₂₂ClNO₃

Molecular Mass

323.81448

Exact Mass

323.12882125

Charge

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

Canonic Smiles

Oc1ccc(cc1)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C.Cl

Isomeric Smiles

C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc1ccc(cc1)O.Cl

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

Polarizability

32.40149

Polar Surface Area

72.72

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

N-(p-Hydroxyphenethyl)-4-hydroxynorephedrine hydrochlorideRitodrine hydrochlorideDu-21220Ritodrine HydrochlorideN-[2-(p-Hydroxyphenyl)ethyl]-N-[2-(p-hydroxyphenyl)-2-hydroxy-1-methylethyl]amine HydrochloridePremparPre-ParMioleneN-(p-Hydroxyphenylethyl)-4-hydroxynorephedrine Hydrochloride

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number