Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용

HCID 4621생성일: 2026년 10월 31일

옥세타자인

옥세타자인 · OXETACAINE · OXETHAZINE · fh099 · C12552 · mutesa · oxaine · Wy 806

식별자 및 물리적 특성

CAS No.	126-27-2
분자식	C28H41N3O3
평균 분자량	467.6 g/mol
단동위원소 질량	467.31479218 g/mol
SMILES	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChIKey	FTLDJPRFCGDUFH-UHFFFAOYSA-N
PubChem CID	4621
ChEMBL	CHEMBL127592
ChEBI	CHEBI:31947
EC No.	204-780-5
DTXSID	DTXSID0025818
현지명	옥세타자인

화학 및 물리적 성질

XLogP	3.8
극성 표면적	64.1
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	12
무거운 원자 수	34
형식 전하	0
복잡도	585
의약품	Pharmaceuticals -> Listed in ZINC15
용해도	less than 1 mg/mL at 73 °F (NTP, 1992)<0.1 g/100 ml at 23 ºC물에 거의 녹지 않습니다. 메탄올에 잘 용해되며에틸 아세테이트에 용해됩니다.
Human Drugs	Pharmaceuticals
녹는점	219 to 220 °F (NTP, 1992)100-101 ºC104-105°C
Physical Description	Oxethazaine is a white powder. (NTP, 1992)
Dissociation Constants	6.25
Collision Cross Section	215.22 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]213.7 Å² [M+H]+ [CCS Type: TW
끓는 점	570.1°C (rough estimate)
밀도	1.0974 (rough estimate)
굴절률	1.7800 (estimate)
저장 조건	Refrigerator
pKa(산도 계수)	14.62±0.10(Predicted)
물리적 상태	Solid
색상	흰색에서 황백색까지
용해도	23&C에서 <0.1g/100mL
주요 응용	법의학 및 독성학의약품(소분자)수의사
InChI	1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
InChIKey	FTLDJPRFCGDUFH-UHFFFAOYSA-N
SMILES	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2
EPA	Oxethazaine (126-27-2)

화학적 성질

White Solid

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
기타 안전 정보	IMAP assessments - Acetamide, 2,2'-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl]-: Environment tier I assessment
화재 위험	Flash point data are not available for this chemical, but it is probably combustible. (NTP, 1992)
반응성 그룹	Alcohols and Polyols
Reactivity Profile	A hydroxylated amide. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Acute Tox. 4 (100%)
소화	Fires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
응급 처치	EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
비화재 누출 대응	SMALL SPILLS AND LEAKAGE: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

용도

A potent local anesthetic that is active even in acidic conditions. It is used (usually in combination with an antacid) for the relief of pain associated with peptic ulcer disease or esophagitis.

일반 설명

White powder.

식별자 및 물리적 특성

CAS No.

126-27-2

분자식

C28H41N3O3

평균 분자량

467.6 g/mol

단동위원소 질량

467.31479218 g/mol

SMILES

CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1

InChIKey

FTLDJPRFCGDUFH-UHFFFAOYSA-N

PubChem CID

4621

ChEMBL

CHEMBL127592

ChEBI

CHEBI:31947

EC No.

204-780-5

DTXSID

DTXSID0025818

현지명

옥세타자인

화학 및 물리적 성질

XLogP

3.8

극성 표면적

64.1

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

585

의약품

Pharmaceuticals -> Listed in ZINC15

용해도

less than 1 mg/mL at 73 °F (NTP, 1992)<0.1 g/100 ml at 23 ºC물에 거의 녹지 않습니다. 메탄올에 잘 용해되며에틸 아세테이트에 용해됩니다.

Human Drugs

Pharmaceuticals

녹는점

219 to 220 °F (NTP, 1992)100-101 ºC104-105°C

Physical Description

Oxethazaine is a white powder. (NTP, 1992)

Dissociation Constants

6.25

Collision Cross Section

215.22 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]213.7 Å² [M+H]+ [CCS Type: TW

끓는 점

570.1°C (rough estimate)

밀도

1.0974 (rough estimate)

굴절률

1.7800 (estimate)

저장 조건

Refrigerator

pKa(산도 계수)

14.62±0.10(Predicted)

물리적 상태

Solid

색상

흰색에서 황백색까지

용해도

23&C에서 <0.1g/100mL

주요 응용

법의학 및 독성학의약품(소분자)수의사

InChI

1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

InChIKey

FTLDJPRFCGDUFH-UHFFFAOYSA-N

SMILES

CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2

EPA

Oxethazaine (126-27-2)

화학적 성질

White Solid

안전 및 규제

GHS 분류

WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

기타 안전 정보

IMAP assessments - Acetamide, 2,2'-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl]-: Environment tier I assessment

화재 위험

Flash point data are not available for this chemical, but it is probably combustible. (NTP, 1992)

반응성 그룹

Alcohols and Polyols

Reactivity Profile

A hydroxylated amide. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

Air and Water Reactions

Insoluble in water.

Hazard Classes and Categories

Acute Tox. 4 (100%)

소화

Fires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

응급 처치

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

비화재 누출 대응

SMALL SPILLS AND LEAKAGE: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.