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770-05-8 molecular structure
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4-(2-amino-1-hydroxyethyl)phenol hydrochloride

ChemBase ID: 119548
Molecular Formular: C8H12ClNO2
Molecular Mass: 189.63938
Monoisotopic Mass: 189.05565631
SMILES and InChIs

SMILES:
c1(ccc(cc1)O)C(O)CN.Cl
Canonical SMILES:
NCC(c1ccc(cc1)O)O.Cl
InChI:
InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
InChIKey:
PUMZXCBVHLCWQG-UHFFFAOYSA-N

Cite this record

CBID:119548 http://www.chembase.cn/molecule-119548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-1-hydroxyethyl)phenol hydrochloride
IUPAC Traditional name
octopamine hydrochloride
Synonyms
α-(Aminomethyl)-4-hydroxybenzenemethanol Hydrochloride
(+/-)-Octopamine Hydrochloride
(+/-)-p-Octopamaine-Hydrochloride
DL-Octopamine Hydrochloride
Epirenor
NSC 108685
Norfen
Octopamine Hydrochloride
rac Octopamine Hydrochloride
4-(2-amino-1-hydroxyethyl)phenol hydrochloride
α-(Aminomethyl)-4-hydroxybenzyl alcohol hydrochloride
(±)-1-(4-Hydroxyphenyl)-2-amino-ethanol hydrochloride
(±)-Octopamine hydrochloride
(+,-)-Octopamine HCl
CAS Number
770-05-8
EC Number
212-216-4
MDL Number
MFCD00012881
Beilstein Number
3915414
PubChem SID
162102994
24277791
24886763
PubChem CID
102484

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.644497  H Acceptors
H Donor LogD (pH = 5.5) -2.7710192 
LogD (pH = 7.4) -1.5589272  Log P -0.3244922 
Molar Refractivity 42.4748 cm3 Polarizability 16.753094 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
H2O: soluble expand Show data source
Methanol expand Show data source
Apperance
faintly yellow expand Show data source
Off-White Solid expand Show data source
white to off-white solid expand Show data source
Melting Point
~170 °C (dec.)(lit.) expand Show data source
162-164°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 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-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Gene Information
human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152) expand Show data source
Purity
≥95% expand Show data source
≥99.0% (AT) expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H4CH(CH2NH2)OH · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - O0250 external link
Biochem/physiol Actions
α-adrenoceptor agonist; invertebrate neurotransmitter.
Caution
hygroscopic - handle under Argon
包装
1 g in poly tube
5, 10 g in poly bottle
Toronto Research Chemicals - O239750 external link
A biogenic amine that is the phenol analog of Noradrenaline. It is a neurosecretory product found in several vertebrates and invertebrates. Adrenergic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pisano, et al.: Biochim. Biophys. Acta., 43, 566 (1960)
  • • Breen, C.A., et al.: Nature, 303, 716 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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