4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-1,2-benzenediol hydrochloride (1:1)

Basic Information

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CAS Number

49745-95-1

Molecular Formula

C18H24ClNO3

Molecular Weight

337.85 g/mol

Chemical Classification

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

184-186 C

Water Solubility

Soluble in water or ethanol with warming. Also soluble in methanol

SMILES

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CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.Cl

InChI

InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H

InChIKey

BQKADKWNRWCIJL-UHFFFAOYSA-N

LogP

3.3786000000000027

pKa

9.45(at 25℃)

Topological Polar Surface Area

72.72 Å²

Hydrogen Bond Donor/Acceptor

4 / 4

Complexity

305

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H332 Harmful if inhaled
Acute toxicity, inhalation

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

Toxicity

LD50 i.v. in mice: ~73 mg/kg (Weber, Tuttle)

Synonyms & References

English

4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatecholhydrochloride
1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-, HYDROCHLORIDE (1:1)
UNII-0WR771DJXV
NS00089557
1, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride, (.+-.)-
Dobutamine Hcl
DOBUTAMINE HYDROCHLORIDE (MART.)
4-(2-((1RS)-3-(4-Hydroxyphenyl)-1-methylpropylamino)ethyl)benzene-1,2-diol monohydrochloride
DOBUTAMINE HYDROCHLORIDE [MART.]
(+/-)-4-(2-((3-(P-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)PYROCATECHOL HYDROCHLORIDE
AC-11653
N-(2-(3,4-dihydroxyphenyl)ethyl)-4-(4-hydroxyphenyl)butan-2-aminium chloride
Dobutamine hydrochloride, European Pharmacopoeia (EP) Reference Standard
AKOS015907731
4-(2-((4-(4-hydroxyphenyl)butan-2-yl)amino)ethyl)benzene-1,2-diol hydrochloride
NSC299583
Dobutamine Hydrochloride In Dextrose
LY-46236
MLS001332504
1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride
DOBUTAMINE HYDROCHLORIDE (USP IMPURITY)
NCGC00261050-01
SCHEMBL41609
MFCD00153795
52663-81-7
Dobutamine hydrochloride in dextrose 5%
EINECS 256-464-1
Dobutrex (TN)
HY-15746
4-(2-(4-(4-hydroxyphenyl)butan-2-ylamino)ethyl)benzene-1,2-diol hydrochloride
MLS000860012

MDL Number

MFCD00153795

FAQ

What regulatory guidelines apply to 4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-1,2-benzenediol hydrochloride (CAS: 49745-95-1)?

This compound is subject to regulatory guidelines under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), REACH regulations in the EU, and FDA and EPA requirements in the US. Specific hazard categories include skin irritation, eye irritation, and corrosivity. Manufacturers and importers must ensure compliance with registration, evaluation, authorization, and restriction of chemicals under REACH. Additionally, FDA may require approval for pharmaceutical use, and EPA oversight may be necessary for environmental concerns.

Are there alternatives to 4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-1,2-benzenediol hydrochloride (CAS: 49745-95-1) in synthesis?

Synthetic alternatives include using isomers or analogs such as 4-(2-{[3-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-1,2-benzenediol hydrochloride. Other reagents, like substituted amines or benzenediols, may also serve as viable alternatives depending on the specific reaction conditions and desired product properties. These alternatives can offer similar functional groups for further chemical modifications or can be chosen based on lower toxicity and better biocompatibility.

What is the market or research trend for 4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-1,2-benzenediol hydrochloride (CAS: 49745-95-1)?

Market trends for this compound are driven by its potential applications in pharmaceuticals, cosmetics, and research. Growing interest in natural and biocompatible materials is leading to increased exploration of its use as a skin care ingredient. Research trends focus on its anti-inflammatory and antioxidant properties, with ongoing studies investigating its efficacy in various biomedical applications. Price trends may fluctuate based on production costs and demand, with potential for increased pricing due to its specialized use in niche markets.

How should waste containing 4-(2-{[4-(4-Hydroxyphenyl)-2-butanyl]amino}ethyl)-1,2-benzenediol hydrochloride (CAS: 49745-95-1) be handled?

Waste containing this compound should be collected in appropriate containers and handled according to local regulations. For disposal, incineration is a common method, but professional waste disposal services ensure compliance with environmental protection standards. Precautions include neutralizing acidic waste before disposal to prevent environmental harm. Professionals should be consulted for proper handling and disposal to ensure safety and regulatory compliance.