옥토파민

Octopamine

HCID 4581CAS 104-14-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NCC(O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N
분자식: C8H11NO2
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.07897859

이름 및 식별자

우선 이름: Octopamine
IUPAC: 4-(2-amino-1-hydroxyethyl)phenol
현지명: 옥토파민
영어명: Octopamine
분자식: C8H11NO2
분자량: 153.18

이름 및 동의어

octopamine4-(2-Amino-1-hydroxyethyl)phenolNorsynephrine104-14-3NorsympatolOctopaminaoctopaminumND 501-(p-Hydroxyphenyl)-2-aminoethanolalpha-(Aminomethyl)-p-hydroxybenzyl alcoholDTXSID7043873alpha-(Aminoethyl)-4-hydroxybenzenemethanol

이름 더 보기

옥토파민p-OctopamineNordenOctapamineOctopaMine-d31-(4-HYDROXYPHENYL)-2-AMINOETHANOLC04227AnaletNorfen

4-OctopamineND-50Benzenemethanol, alpha-(aminomethyl)-4-hydroxy-14O50WS8JDNSC-757399DTXCID5023873CHEBI:17134para-Octopamine

데이터베이스 식별자

CAS: 104-14-3
PubChem CID: 4581
DTXSID: DTXSID7043873
ChEMBL: CHEMBL53929
ChEBI: CHEBI:17134
UNII: 14O50WS8JD
EC Number: 203-179-5
Nikkaji: J5.024E

물성

구조 계산 물성

XLogP: -1.1
극성 표면적: 66.5 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 111

실험 및 물리화학적 성질

Collision Cross Section124.3 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 157 · 157-158 °C
끓는 점: 276.1 °C · 276.1°C (rough estimate)
밀도: 1.1577 · 1.1577 (rough estimate)
굴절률: 1.501 · 1.5010 (estimate)
용해도: Water (Easy)
산도 계수 (pKa): 8.88 · pKa 8.88 (Uncertain);9.53 (Uncertain)
화장품 원료 기능: 피부 컨디셔닝

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

ridadr: 3249
독성: LD50 oral in rat: 1240mg/kg
포장분류: III
위험 등급: 6.1(b)

화학 및 산업

약리 정보

ATC Code · 2건

C - Cardiovascular system；C01 - Cardiac therapy；C01C - Cardiac stimulants excl. cardiac glycosides；C01CA - Adrenergic and dopaminergic agents；C01CA18 - Octopamine

QC - Cardiovascular system；QC01 - Cardiac therapy；QC01C - Cardiac stimulants excl. cardiac glycosides；QC01CA - Adrenergic and dopaminergic agents；QC01CA18 - Octopamine

MeSH Pharmacological Classification · 2건

Drugs that selectively bind to and activate alpha adrenergic receptors.

Drugs used to cause constriction of the blood vessels.

용도 및 제조

Use ClassificationPharmaceuticals

응용 분야

개요An alkaloid found in annual rye grass, this base has been suggested as a possible precursor of annuloline (q.v.).

용도Octopamine is a biogenic monoamine structurally related to Noradrenaline (N661038), it acts as a neurohormone, neuromodulator and a neurotransmitter in invertebrates.