판토텐산칼슘
(+)-판토텐산칼슘염 · (R)-N-(2,4-디히드록시-3,3-디메틸-1-옥소부틸)-베타-알라닌,칼슘염(2:1)((R)-N- · D-판토텐산,칼슘염 · D-판토텐산,칼슘염(2:1) · D-판토텐산,칼슘염(D-PANTOTHENICACID,CALCIUMSALT)칼슘D-판토텐산 · 덱스트로칼슘판토텐산 · 베타-알라닌,N-(2,4-디히드록시-3,3-디메틸-1-옥소부틸)-,칼슘염(2:1),(R)-(BETA-ALANINE,N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-,CALCIUMSALT · 비스(판토테나토)칼슘
식별자 및 물리적 특성
| CAS No. | 137-08-6 |
|---|---|
| 분자식 | C18H32CaN2O10 |
| 평균 분자량 | 476.5 g/mol |
| 단동위원소 질량 | 476.1682862 g/mol |
| SMILES | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2] |
| InChIKey | FAPWYRCQGJNNSJ-UBKPKTQASA-L |
| PubChem CID | 443753 |
| ChEMBL | CHEMBL1901349 |
| ChEBI | CHEBI:31345 |
| EC No. | 205-278-9 |
| DTXSID | DTXSID8040438 |
| 현지명 | 판토텐산칼슘 |
화학 및 물리적 성질
| 극성 표면적 | 219 |
|---|---|
| 수소 결합 공여자 수 | 6 |
| 수소 결합 수용자 수 | 10 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 31 |
| 형식 전하 | 0 |
| 복잡도 | 233 |
| 화장품 | Cosmetic ingredients (Calcium Pantothenate) -> CIR (Cosmetic Ingredient Review)Hair conditioningAntistatic |
| 식품 첨가물 | NUTRIENT SUPPLEMENT -> FDA Substance added to food |
| Collision Cross Section | 204.26 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| 녹는점 | 190 °C |
| 굴절률 | 27 ° (C=5, H2O) |
| 인화점 | 145 °C |
| 저장 조건 | 2-8°C |
| 용해도 | H2O: 50 mg/mL at 25°C, 투명, 거의 무색 |
| 물리적 상태 | 가루 |
| 색상 | 흰색 또는 거의 흰색 |
| pH | 6.8-7.2 (25℃, 50mg/mL in H2O) |
| 냄새 | 냄새 없는 |
| 생물학적 소스 | synthetic (organic) |
| 용해도 | 물에 용해됩니다. |
| Merck | 14,7015 |
| BRN | 3769272 |
| 안정성 | 안정적이지만 습기나 공기에 민감할 수 있습니다. 강산, 강염기와 호환되지 않습니다. |
| 주요 응용 | 의약품(소분자)비타민, 기능성 식품 및 천연 제품 |
| 화장품 원료 기능 | 헤어 컨디셔닝피부 컨디셔닝 - 기타 |
| InChI | 1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/q+2/p-2/t2*7-/m00./s1 |
| InChIKey | FAPWYRCQGJNNSJ-UBKPKTQASA-L |
| SMILES | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
| LogP(분배 계수) | -0.849 (est) |
| EPA | Calcium pantothenate (137-08-6) |
화학적 성질
Calcium D-Pantothenate is white crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 100% (26 of 26) of all reports.Not ClassifiedAggregated GHS information provided per 26 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: .beta.-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt (2:1)Regulation (EC) No 1831/2003 (amended)Calcium Pantothenate: Does not have an individual approval but may be used under an appropriate group standard |
| EPA Safer Chemical | Chemical: Calcium pantothenate |
| Hazard Classes and Categories | Not Classified |
| 독성 요약 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | RU4375000 |
| 관세 코드 | 29362400 |
| 위험 문구(R) | 20/21/22-37/38-41-48 |
| 위험 표시 | Xn |
| 안전 문구(S) | 24/25-45-36/37/39-26-22 |
| 기존화학 물질 | KE-10821 |
| F 고인화성물질 | 3-10 |
| 저장 분류 | 13 - Non Combustible Solids |
용도
역사
Pantothenic acid (PA), also known as vitamin B5, is essential to all forms of life. Its name is derived from the Greek word pantos that means “everywhere”, which is appropriate for this widely, distributed vitamin.
용도
D-(+)-Pantothenic acid calcium salt is a member of the B complex vitamins; essential vitamin for the biosynthesis of coenzyme A in mammalian cells. Occurs ubiquitously in all animal and plant tissue. The richest common source is liver, but jelly of the queen bee contains 6 times as much as liver. Rice bran and molasses are other good sources.
일반 설명
The first suggestion for the existance of vitamin B5 came from Carter et al. in 1930; although it was never characterized or isolated. This vitamin is synthesized by most green plants and microorganisms. Excellent sources of the vitamin are liver, egg yolk, whole grains, and fortified ready-to-eat cereals. However, as the original name implies, many foods contain sufficient pantothenic acid to supply dietary needs. Chemically, pantothenic acid is considered to be aβ-alanine derivative of the asymmetric pantoic acid and thus shows asymmetry. Only the naturally occurring D(+)- stereoisomer (with R configuration) is biologically active and the L(-)-stereoisomer (with S configuration) is inactive. When its carboxylate functional group is attached through an amide linkage with β-mercaptoethylamine, it is known as pantetheine (also spelled pantotheine). The biologically active form of pantothenic acid, CoA, is formed when the terminal alcoholic function of pantetheine is attached to ADP 3'-phosphate.