Basic information
- CAS
104-14-3- Standard SMILES
Cl.NCC(O)c1ccc(O)cc1- InChIKey
PUMZXCBVHLCWQG-UHFFFAOYSA-N- Molecular formula
- C8H12ClNO2
- Average molar mass
- 189.64 g/mol
- Monoisotopic mass
- 189.0556563
Overview
See also: Octopamine (has active moiety); (R)-Octopamine (annotation moved to).
Names & identifiers
- Preferred name
- Octopamine Hydrochloride
- IUPAC
- 4-(2-amino-1-hydroxyethyl)phenol;hydrochloride
- English name
- Octopamine
- Molecular formula
- C8H11NO2
- Molecular weight
- 153.18
Names & synonyms
Octopamine hydrochloridedl-Octopamine hydrochlorideEpirenorNorfenOctopamine DL-form hydrochlorideOctopamine DL-form HClUNII-37YAS5L9HQ37YAS5L9HQD,L-Octopamine hydrochlorideEINECS 212-216-4NSC 108685NSC-108685
Show more names
p-OctopamineNordenOctapamineOctopaMine-d31-(4-HYDROXYPHENYL)-2-AMINOETHANOLND-50ND 50C04227Analet
(+-)-P-OCTOPAMAINE HYDROCHLORIDEDL-2-AMINO-1-(4-HYDROXYPHENYL)ETHANOL HYDROCHLORIDE(+-)-1-(4-HYDROXYPHENYL)-2-AMINO ETHANOL HYDROCHLORIDEBENZENEMETHANOL, alpha-(AMINOMETHYL)-4-HYDROXY-, HYDROCHLORIDE (1:1)BENZENEMETHANOL, alpha-(AMINOMETHYL)-4-HYDROXY-, HYDROCHLORIDE, (+-)-RefChem:56541(+-)-Octopamine hydrochloride212-216-4
Database identifiers
- CAS
104-14-3、770-05-8- PubChem CID
- 102484
- DTXSID
DTXSID8033803- ChEMBL
Properties
Computed structural properties
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
Solubility>28.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 157 · 157-158 °C
- Boiling point
- 276.1 °C · 276.1°C (rough estimate)
- Density
- 1.1577 · 1.1577 (rough estimate)
- refractive index
- 1.501 · 1.5010 (estimate)
- solubility
- Water (Easy)
- pka
- 8.88 · pKa 8.88 (Uncertain);9.53 (Uncertain)
- optical activity
- -56.025 · D -56.025 (0.1 mol dm-3 HCl)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- CAS DataBase Reference
- 104 · 104-14-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-3
- FDA UNII
- 14 O50WS8JD · 14O50WS8JD
- ATC code
- 1 CA18 · C01CA18
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: DL-α-(aminomethyl)-p-hydroxybenzylic alcohol hydrochloride (EC: 212-216-4)
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- ridadr
- 3249
- Toxicity
- LD50 oral in rat: 1240mg/kg
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302-H312
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Applications
DescriptionAn alkaloid found in annual rye grass, this base has been suggested as a possible precursor of annuloline (q.v.).
UsesOctopamine is a biogenic monoamine structurally related to Noradrenaline (N661038), it acts as a neurohormone, neuromodulator and a neurotransmitter in invertebrates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers26 total
Syntechem Co.,Ltd[email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
青岛司臣生物科技有限公司0532-85625977 13668866880 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
上海复和化学科技有限公司0086-21-67651709 · [email protected]
Wuhan NCE Biomedical Co.,Ltd.
Related reactions
1 records
Compound notes
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