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294616

(+)-Pseudoephedrine hydrochloride

Name: (+)-Pseudoephedrine hydrochloride
Brand: ALDRICH

99%

Synonym(s):

(+)-ψ-Ephedrine hydrochloride, (1S,2S)-2-Methylamino-1-phenylpropanol hydrochloride, d-Isoephedrine hydrochloride, d-Pseudoephedrine hydrochloride

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About This Item

Linear Formula:

C₆H₅CH[CH(NHCH₃)CH₃]OH·HCl

CAS Number:

345-78-8

Molecular Weight:

201.69

EC Number:

206-462-1

UNSPSC Code:

12352103

NACRES:

NA.22

Beilstein/REAXYS Number:

3915112

MDL number:

MFCD00058088

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assay

99%

optical activity

[α]25/D +61°, c = 1 in H₂O

mp

185-188 °C (lit.)

SMILES string

Cl.CN[C@@H](C)[C@@H](O)c1ccccc1

InChI

1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1

InChI key

BALXUFOVQVENIU-KXNXZCPBSA-N

Biochem/physiol Actions

Non-selective adrenergic agonist; decongestant

Regulatory Information

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A predictive ligand-based Bayesian model for human drug-induced liver injury.

Sean Ekins et al.

Drug metabolism and disposition: the biological fate of chemicals, 38(12), 2302-2308 (2010-09-17)

Drug-induced liver injury (DILI) is one of the most important reasons for drug development failure at both preapproval and postapproval stages. There has been increased interest in developing predictive in vivo, in vitro, and in silico models to identify compounds

Developing structure-activity relationships for the prediction of hepatotoxicity.

Nigel Greene et al.

Chemical research in toxicology, 23(7), 1215-1222 (2010-06-18)

Drug-induced liver injury is a major issue of concern and has led to the withdrawal of a significant number of marketed drugs. An understanding of structure-activity relationships (SARs) of chemicals can make a significant contribution to the identification of potential

Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).

Zhichao Liu et al.

PLoS computational biology, 7(12), e1002310-e1002310 (2011-12-24)

Drug-induced liver injury (DILI) is a significant concern in drug development due to the poor concordance between preclinical and clinical findings of liver toxicity. We hypothesized that the DILI types (hepatotoxic side effects) seen in the clinic can be translated

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