기본 정보
- CAS
104-98-3- 표준 SMILES
O=C(O)/C=C/c1cnc[nH]1- InChIKey
LOIYMIARKYCTBW-OWOJBTEDSA-N- 분자식
- C6H6N2O2
- 평균 분자량
- 138.12 g/mol
- 단동위원소 질량
- 138.04292744
개요
Urocanic acid is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has a role as a chromophore and a human metabolite. It is a member of imidazoles and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a urocanate.
이름 및 식별자
- 우선 이름
- Urocanic Acid
- IUPAC
- (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
- 현지명
- (2E)-3-(1H-이미다졸-4-일)프로펜산
- 영어명
- (2E)-3-(1H-Imidazole-4-yl)propenoic acid
- 분자식
- C6H6N2O2
- 분자량
- 138.12
이름 및 동의어
urocanic acid104-98-3Urocaninic acid(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid3-(1H-Imidazol-4-yl)-2-propenoic acidAcid, UrocanicGlyoxalinylacrylic Acid2-Propenoic acid, 3-(1H-imidazol-4-yl)-Acid, GlyoxalinylacrylicG8D26XJJ3B2-Propenoic acid, 3-(1H-imidazol-4-yl)-, (E)-NSC-66357
이름 더 보기
(2E)-3-(1H-이미다졸-4-일)프로펜산Chebi:30817Trans-uric acid(E)-Urocanic acidtrans-UrocanicAcid>Thiamazole Impurity 5(E)-3-(4-Imidazolyl)acrylic acid(αE)-1H-Imidazole-4-acrylic acid(E)-3-(5-Imidazolyl)acrylic Acid
CHEBI:27248DTXSID50859181RefChem:901492DTXCID10809662203-258-43-(1H-imidazol-5-yl)prop-2-enoic acidtrans-Urocanic acid4-imidazoleacrylic acid
데이터베이스 식별자
- CAS
104-98-3、3465-72-3、6198-55-6、7699-35-6
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 66 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 156
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsCosmetic ingredients (Urocanic Acid) -> CIR (Cosmetic Ingredient Review)
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Solubility1.5 mg/mL at 17 °C
Melting Point225 °C
Physical DescriptionSolid
Collision Cross Section
134.6 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
137.54 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
134.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
134.8 Ų [M+H]+
물리화학적 성질
- 녹는점
- 225 °C · 225 °C
- 끓는 점
- 456.9 · 456.9±20.0 °C(Predicted)
- 밀도
- 1.43 · 1.430±0.06 g/cm3(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information
Chemical: 2-Propenoic acid, 3-(1H-imidazol-5-yl)-
2-Propenoic acid, 3-(1H-imidazol-4-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Imidazole-4-acrylic acid: Does not have an individual approval but may be used under an appropriate group standard
독성 정보
Toxicity Summary
The safety of this ingredient has not been documented and substantiated. The CIR Expert Panel cannot conclude whether Urocanic Acid is safe for use in cosmetic products until such time as the appropriate safety data have been obtained and evaluated.
Ingredients for which the data are insufficient and their use in cosmetics is not supported
안전 데이터
- HS 번호
- 2933.29.9000
화학 및 산업
약리 정보
Tissue LocationsEpidermis
Cellular LocationsCytoplasm
Metabolite PathwaysHistidine metabolism
용도 및 제조
UsesCIR ingredient: Urocanic Acid
General Manufacturing Information2-Propenoic acid, 3-(1H-imidazol-5-yl)-: ACTIVE
상·하류 제품 정보
하류 제품
공급사51 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司
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