기본 정보
- CAS
2398-96-1- 표준 SMILES
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1- InChIKey
FUSNMLFNXJSCDI-UHFFFAOYSA-N- 분자식
- C19H17NOS
- 평균 분자량
- 307.4 g/mol
- 단동위원소 질량
- 307.10308516
개요
Crystals or white powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Tolnaftate
- IUPAC
- O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
- 현지명
- 톨나프테이트
- 영어명
- Tolnaftate
- 분자식
- C19H17NOS
- 분자량
- 307.41
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2398-96-1- PubChem CID
- 5510
- DTXSID
DTXSID3042477- ChEMBL
CHEMBL83668- ChEBI
CHEBI:9620- UNII
- 06KB629TKV
- EC Number
- 219-266-6
- Nikkaji
- J4.423G
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 44.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 386
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Melting Point
230.9 to 232.7 °F (NTP, 1992)
111 °C
Physical Description
Crystals or white powder. (NTP, 1992)
Solid
Collision Cross Section
185.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3042477]
173.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
163.3 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 110.5 · 110.5-111.5°C
- 끓는 점
- 453.4 · 453.4±38.0 °C(Predicted)
- 밀도
- 1.1328 · 1.1328 (rough estimate)
- 굴절률
- 1.697 · 1.6970 (estimate)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 50 mg/ml의 · 50mg/ml의 클로로포름에 용해됩니다. 에탄올이나 메탄올에 거의 녹지 않음
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- -0.35 · -0.35±0.50(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 22 · 22&C에서 <0.1g/100mL
- Merck
- 14 · 14,9519
- 주요 응용
- 의약품(소분자)
- 화장품 원료 기능
- 항균
- InChI
- 1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
- InChIKey
- FUSNMLFNXJSCDI-UHFFFAOYSA-N
- SMILES
- CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3
- LogP
- 5.142 · 5.142 (est)
- NIST
- Tolnaftate(2398-96-1)
- EPA
- Tolnaftate (2398-96-1)
화학적 성질
White Solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 40.4% (38 of 94) of reports.
Warning
H319 (56.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 94 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Reactivity Profile
TOLNAFTATE is a thiocarbamate. Flammable gases are generated by the combination of thiocarbamates and dithiocarbamates with aldehydes, nitrides, and hydrides. Thiocarbamates and dithiocarbamates are incompatible with acids, peroxides, and acid halides.
안전 및 보호
First Aid
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and 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 absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
독성 정보
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- FD8891300
- 독성
- LD50 in mice, rats (g/kg): >10, >6 orally; >6, >4 s.c. (Hashimoto)
- HS 번호
- 2930206050
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-24434
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
D - Dermatologicals
QD - Dermatologicals
Mechanism of Action
Tolnaftate is a topical fungicide. Though its exact mechanism unknown, it is believed to prevent ergosterol biosynthesis by inhibiting squalene epoxidase. It has also been reported to distort the hyphae and to stunt mycelial growth in susceptible organisms.
FDA Pharmacological Classification
TOLNAFTATE
Azole Antifungal [EPC]; Azoles [CS]
ANTIFUNGAL POWDER SPRAY
Azoles [CS]; Azole Antifungal [EPC]
용도 및 제조
응용 분야
개요Tolnaftate is a thiocarbamate antifungal agent. It is active against clinical isolates of the dermatophytes T. rubrum, T. mentagraphytes, T. verrucosum, E. floccosum, and M. canis (MIC50s = 50, 100, 6, 50, and 50 ng/ml, respectively), as well as 18 additional yeast and filamentous fungi species (MIC = 0.003-0.8 μg/ml)., Tolnaftate also reduces aflatoxin production in A. parasiticus in a concentration-dependent manner. It inhibits squalene epoxidase with an IC50 value of 12.5 μg/ml in a cell-free assay.
용도antifungal for cutaneous infections. Tolnaftate (Aftate, Tinactin, etc.) is an odorless and nonstaining synthetic antifungal agent whose exact mechanism of action is unknown. It is effective against dermatophytes and P. orbiculare and Pityrosporum ovale. It is ineffective against C. albicans and bacteria.
상·하류 제품 정보
상류 원료
공급사100 곳
추가 설명
정의ChEBI: A monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm.
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