Aminoisobutyric acid
기본 정보
- CAS
62-57-7- 표준 SMILES
CC(C)(N)C(=O)O- InChIKey
FUOOLUPWFVMBKG-UHFFFAOYSA-N- 분자식
- C4H9NO2
- 평균 분자량
- 103.12 g/mol
- 단동위원소 질량
- 103.06332853
개요
2-aminoisobutyric acid is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It is functionally related to an isobutyric acid and a propionic acid. It is a tautomer of a 2-aminoisobutanoic acid zwitterion.
이름 및 식별자
- 우선 이름
- Aminoisobutyric acid
- IUPAC
- 2-amino-2-methylpropanoic acid
- 영어명
- 2-Aminoisobutyric Acid
- 분자식
- C4H9NO2
- 분자량
- 103.12
이름 및 동의어
2-Aminoisobutyric acid62-57-72-Amino-2-methylpropanoic acidALPHA-AMINOISOBUTYRIC ACIDAlanine, 2-methyl-alpha-Methylalaninealpha-Aminoisobutanoic acidalpha,alpha-DimethylglycineAminoisobutyric acidCB 16371E7ZW41IQUCHEBI:27971
이름 더 보기
AIBAib-OHL-Aib-OHN-ME-ALA-OHN-ME-ALANINE
NSC-16590RefChem:465156200-544-02-MethylalanineH-Aib-OH2-Amino-2-methylpropionic acidNSC 16590a-Aminoisobutyric acid
데이터베이스 식별자
- CAS
62-57-7- PubChem CID
- 6119
- DTXSID
DTXSID0058772- ChEMBL
CHEMBL1230906- ChEBI
CHEBI:27971- UNII
- 1E7ZW41IQU
- EC Number
- 200-544-0
- Nikkaji
- J38.908K
물성
구조 계산 물성
- XLogP
- -2.8
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 87.7
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Amino Carboxylic Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]
Solubility181 mg/mL at 25 °C
Melting Point335 °C
Physical Description
Solid; [Merck Index] White solid; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
123.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
123.9 Ų [M+H]+
물리화학적 성질
- 녹는점
- 300 °C · ≥300 °C
- 끓는 점
- 193.35 °C · 193.35°C (rough estimate)
- 밀도
- 1.1602 · 1.1602 (rough estimate)
- 굴절률
- 1.4183 · 1.4183 (estimate)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 6.3% (4 of 63) of reports.
Warning
H319 (93.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 63 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Alanine, 2-methyl-
REACH registered substance: 2-amino-2-methylpropionic acid (EC: 200-544-0)
Alanine, 2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryIntraperitoneal LD50 (mouse) = 750 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See (1)-3-Amino-2-methylpropionic acid.
Hazard Classes and CategoriesEye Irrit. 2A (93.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AY7000000
- HS 번호
- 29224995
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2
화학 및 산업
약리 정보
Tissue LocationsProstate
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing InformationAlanine, 2-methyl-: ACTIVE
응용 분야
용도2-Aminoisobutyric Acid inotransferases which can be used as a diagnostic tool to predict type II diabetes.
제조 방법
α-Aminoisobutyric Acid is prepared from Acetone (Blatt: Org. Synth. CoIl. vol. H, page 29, 1943) or by the Bucherer method (Org. Synth. vol. XX, 1940, page 42).
상·하류 제품 정보
상류 원료
하류 제품
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