베타-알라닌
β-알라닌 · 베타-알라닌 · 베타알라닌 · BETA-ALANINE · 3-AMINOPROPANOIC ACID · β-Ala · B-ALANINE · H-β-Ala-OH
식별자 및 물리적 특성
| CAS No. | 107-95-9 |
|---|---|
| 분자식 | C3H7NO2 |
| 평균 분자량 | 89.09 g/mol |
| 단동위원소 질량 | 89.04767847 g/mol |
| SMILES | NCCC(=O)O |
| InChIKey | UCMIRNVEIXFBKS-UHFFFAOYSA-N |
| PubChem CID | 239 |
| ChEMBL | CHEMBL297569 |
| ChEBI | CHEBI:16958 |
| EC No. | 203-536-5 |
| DTXSID | DTXSID0030823 |
| 현지명 | 베타-알라닌 |
화학 및 물리적 성질
| XLogP | -3 |
|---|---|
| 극성 표면적 | 63.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 52 |
| LogP(분배 계수) | -3.05 |
| 용해도 | 545000545.0 mg/mLSoluble in waterInsoluble in ether and acetoneSlightly soluble (in ethanol)H2O: 1 M at 20 °C, 투명, 무색 |
| 녹는점 | 200200 °C202 °C (dec.)(lit.) |
| 증기압 | 0.00000005 [mmHg] |
| Physical Description | Solid[Merck Index] White crystalline solid[Alfa Aesar MSDS]Colourless needles |
| Ionization Efficiency | Positive2.152.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Dissociation Constants | 10.23.63 (at 5 °C) |
| 끓는 점 | 237.1±23.0 °C(Predicted) |
| 밀도 | 1,437 g/cm3 |
| 굴절률 | 1.4650 (estimate) |
| FEMA | 3252 | BETA-ALANINE |
| 인화점 | 204-206°C |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa(산도 계수) | 3.55(at 25℃) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 하얀색 |
| pH | 6.0-7.5 |
| 냄새 | 100.00%에서. 냄새 없는 |
| 향취 유형 | 냄새 없는 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 용해됨(550g/L). 알코올에 약간 용해됩니다. 에테르와 아세톤에 불용성. |
| Merck | 14,205 |
| JECFA Number | 1418 |
| BRN | 906793 |
| 안정성 | 안정적인. 건조한 상태로 유지하세요. |
| 화장품 원료 기능 | 보습제 |
| InChI | 1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) |
| InChIKey | UCMIRNVEIXFBKS-UHFFFAOYSA-N |
| SMILES | NCCC(O)=O || NCCC(O)=O |
| LogP(분배 계수) | -0.882 (est) |
| NIST | Beta-alanine(107-95-9) |
| EPA | .beta.-Alanine (107-95-9) |
화학적 성질
This is a secondary amino acid, which is formed in vivo by the degradation of dihydrouracil and carnosine. Because neuronal uptake and neuronal receptor sensitivity to β-alanine have been demonstrated, the compound may be a false transmitter replacing GABA. A rare genetic disorder, hyper-β-alaninemia, has been reported. It is used as a flavor enhancer, flavoring agent, nutrient supplement or adjuvant. β-Alanine has a slightly sweet taste.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 98.5% (322 of 327) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 322 of 327 companies (only 1.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 327 reports by companies from 5 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 322 of 327 reports by companies.There are 4 notifications provided by 5 of 327 reports by companies with hazard statement code(s).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. |
|---|---|
| 규제 정보 | Chemical: .beta.-AlanineRegulation (EC) No 1831/2003 (amended)Status: Active Update: 02-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/2084Status: Active Update: 05-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27826.beta.-Alanine: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] May cause eye irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| 건강 영향 | Chronically high levels of beta-alanine are associated with at least 2 inborn errors of metabolism including: GABA-Transaminase Deficiency and Methylmalonate Semialdehyde Dehydrogenase Deficiency. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UA2369200 |
| 관세 코드 | 29224920 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25-36-26 |
| 기존화학 물질 | KE-00283 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
β-Alanine (or beta-alanine) is a naturally occurring beta amino acid, which is an amino acid in which the amino group is at the β- position from the carboxylate group (i.e., two atoms away. The IUPAC name for β-alanine is 3-amino propanoic acid. Unlike its counterpart α-alanine, β-alanine has no stereocenter. β-Alanine is not used in the biosynthesis of any major proteins or enzymes. It is formed in vivo by the degradation of dihydrouracil and carnosine. It is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (vitamin B5), which itself is a component of coenzyme A. Under normal conditions, β-alanine is metabolized into acetic acid. β-Alanine is the rate-limiting precursor of carnosine, which is to say carnosine levels are limited by the amount of available β-alanine. Supplementation with β-alanine has been shown to increase the concentration of carnosine in muscles, decrease fatigue in athletes and increase total muscular work done.Typically, studies have used supplementing strategies of multiple doses of 400 mg or 800 mg, administered at regular intervals for up to eight hours, over periods ranging from 4 to 10 weeks . After a 10 - week supplementing strategy, the reported increase in intramuscular carnosine content was an average of 80.1% (range 18 to 205%).
출처
Reported to occur as a component in amino acids; carnosine, anserine, pantothenic acid
용도
β-Alanine is a naturally occurring beta amino acid. β-Alanine is formed in vivo by the degradation of dihydrouracil (D449990) and carnosine. β-Alanine is also the rate-limiting precursor of carnosine, as a result supplementation with β-alanine increases the concentration of carnosine in muscles.
일반 설명
An N-blocked form of alanine.
제조 및 합성 방법
제조 방법
By heating acrylic acid with concentrated aqueous ammonia under pressure, by addition of acrylonitrile to phthalimide or to ammonia; from β-aminopropionitrile, from succinimide by the Hofmann degradation.