기본 정보
- 표준 SMILES
NCCC(=O)O- InChIKey
UCMIRNVEIXFBKS-UHFFFAOYSA-N- 분자식
- C3H7NO2
- 평균 분자량
- 89.09 g/mol
- 단동위원소 질량
- 89.04767847
이름 및 식별자
- 우선 이름
- Beta-Alanine
- IUPAC
- 3-aminopropanoic acid
- 현지명
- 베타-알라닌
- 영어명
- β-Alanine
- 분자식
- C3H7NO2
- 분자량
- 89.09
이름 및 동의어
beta-alanine3-Aminopropanoic acid107-95-93-Aminopropionic acidAbufeneBeta Alaninebeta-Aminopropionic acid2-Carboxyethylamineomega-Aminopropionic acid3-AminopropanoateFEMA No. 325211P2JDE17B
이름 더 보기
β-알라닌베타-알라닌베타알라닌β-AlaB-ALANINEH-β-Ala-OHBETA-ALAAnalineBeta alanine powderFEMA 3252
NSC-7603DTXSID0030823CHEBI:169583 Aminopropionic AcidI2-AlanineRefChem:567109beta Alanine HydrochlorideHydrochloride, beta-Alanine
데이터베이스 식별자
- CAS
107-95-9、28854-76-4- PubChem CID
- 239
- DTXSID
DTXSID0030823- ChEMBL
CHEMBL297569- ChEBI
CHEBI:16958- UNII
- 11P2JDE17B
- EC Number
- 203-536-5
- Nikkaji
- J4.070C
물성
구조 계산 물성
- XLogP
- -3
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 52
실험 및 물리화학적 성질
LogP
-3.05
-3.05
Solubility
545000
545.0 mg/mL
Soluble in water; Insoluble in ether and acetone
Slightly soluble (in ethanol)
Melting Point
200
200 °C
Vapor Pressure0.00000005 [mmHg]
Physical Description
Solid; [Merck Index] White crystalline solid; [Alfa Aesar MSDS]
Solid
Colourless needles;
Ionization Efficiency
Positive
2.15
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Dissociation Constants
10.2
3.63 (at 5 °C)
물리화학적 성질
- 녹는점
- 202 °C · 202 °C (dec.)(lit.)
- 끓는 점
- 237.1 · 237.1±23.0 °C(Predicted)
- 밀도
- 1 · 1,437 g/cm3
- 굴절률
- 1.465 · 1.4650 (estimate)
- FEMA
- 3252 · 3252 | BETA-ALANINE
- 인화점
- 204 · 204-206°C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 2 O: · H2O: 1 M at 20 °C, 투명, 무색
- 산도 계수 (pKa)
- 3.55 · 3.55(at 25℃)
- 물리적 상태
- 결정성 분말
- 색상
- 하얀색
- 수소이온지수(pH)
- 6 · 6.0-7.5
- 냄새
- 100 %에서 · 100.00%에서. 냄새 없는
- 냄새 유형
- 냄새 없는
- 생물학적 소스
- synthetic
- 수용성
- 물에 용해됨(550g/L). 알코올에 약간 용해됩니다. 에테르와 아세톤에 불용성.
- Merck
- 14 · 14,205
- JECFA Number
- 1418 · 1418
- BRN
- 906793 · 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
- -0.882 · -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
GHS Classification
This chemical does not meet GHS hazard criteria for 98.5% (322 of 327) of all reports.
Not Classified；Reported 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.
유해성 정보
Regulatory Information
Chemical: .beta.-Alanine
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 02-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/2084；Status: 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
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause eye irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
독성 정보
Health EffectsChronically 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 ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
규제 정보
Regulatory Information
Chemical: .beta.-Alanine
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 02-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/2084；Status: 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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UA2369200
- HS 번호
- 29224920
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- 기존화학 물질
- KE-00283
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsKidney；Pancreas；Placenta；Prostate；Skeletal Muscle
Cellular LocationsCytoplasm；Extracellular；Mitochondria
Metabolite Pathways
Aspartate Metabolism；Beta Ureidopropionase Deficiency；beta-Alanine metabolism；Canavan Disease；Carnosinuria, carnosinemia；Dihydropyrimidinase Deficiency；GABA-Transaminase Deficiency；Histidine metabolism；Histidinemia；Hypoacetylaspartia；Total 18 pathways, visit the HMDB page for details
용도 및 제조
Uses
Used to make pantothenic acid and derivatives and as a buffer in electroplating; [Merck Index] Used as flavoring agent or adjuvant and nutritional supplement; [FDA] An amino acid not found in protein; Used in organic synthesis and biochemical research; [Alfa Aesar MSDS]
Electroplating [Category: Plate]
Use (kg; approx.) in Germany (2009): >1000；Consumption (g per capita; approx.) in Germany (2009): 0.0122；Calculated removal (%): 92.1
This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information.beta.-Alanine: ACTIVE
응용 분야
개요β-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%).
출처Reported to occur as a component in amino acids; carnosine, anserine, pantothenic acid
용도β-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 설명An N-blocked form of alanine.
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사6 곳
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ASINEX-REAG[email protected]
MATRIX[email protected]
추가 설명
정의ChEBI: A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position.
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