기본 정보
- CAS
2566-34-9- 표준 SMILES
CNC(C)(C)C(=O)O- InChIKey
DLAMVQGYEVKIRE-UHFFFAOYSA-N- 분자식
- C5H11NO2
- 평균 분자량
- 117.15 g/mol
- 단동위원소 질량
- 117.07897859
개요
Alpha-(methylamino)isobutyric acid is a non-proteinogenic alpha-amino acid that is isobutyric acid in which the alpha-hydrogen has been replaced by a methylamino group. It has a role as a human urinary metabolite. It is an alanine derivative, a secondary amino compound and a non-proteinogenic alpha-amino acid. It is functionally related to an isobutyric acid. It is a tautomer of a N-methyl-aminoisobutyrate zwitterion.
이름 및 식별자
- 우선 이름
- alpha-(Methylamino)isobutyric acid
- IUPAC
- 2-methyl-2-(methylamino)propanoic acid
- 영어명
- N-Me-Aib-OH HCl
- 분자식
- C5H11NO2
- 분자량
- 117.15
이름 및 동의어
2566-34-92-(Methylamino)isobutyric acidN,2-dimethylalaninealpha-(Methylamino)isobutyric acidN-(methylamino)isobutyric acidalpha-methylaminoisobutyratealpha-(methylamino)isobutyrate26F96C8MBJDTXSID90180360CHEBI:134261AMAIBN-methyl alpha-aminoisobutyric acid
이름 더 보기
N-ME-AIB-OHH-MEAIB-OHH-N-Me-Aib-OHH-(ME)MEALA-OHN-Me-Aib-OH HClN-Me-a-Me-Ala-OH2,N-DIMETHYLALANINE
RefChem:461320DTXCID00102851219-898-22-methyl-2-(methylamino)propanoic acidMeAIBAlanine, N,2-dimethyl-N,2-Dimethyl-DL-alanineMFCD00004191
데이터베이스 식별자
- CAS
2566-34-9- PubChem CID
- 75725
- DTXSID
DTXSID90180360- ChEMBL
CHEMBL1916079- ChEBI
CHEBI:134261- UNII
- 26F96C8MBJ
- EC Number
- 219-898-2
- Nikkaji
- J192.071E
물성
구조 계산 물성
- XLogP
- -2.3
- 극성 표면적
- 49.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 98.6
실험 및 물리화학적 성질
Melting Point300 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 300 °C · 300 °C
- 끓는 점
- 192.5 · 192.5±23.0 °C(Predicted)
- 밀도
- 1.2 · 1.2000 (estimate)
- 굴절률
- 1.465 · 1.4650 (estimate)
- 저장 조건
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- 수용성
- almost transparency in Water
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 2.17 · 2.17±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- BRN
- 1746984 · 1746984
- InChI
- 1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
- InChIKey
- DLAMVQGYEVKIRE-UHFFFAOYSA-N
- SMILES
- CNC(C)(C)C(O)=O
화학적 성질
WHITE CRYSTALLINE POWDER
안전 및 규제
GHS 분류
GHS Classification
Warning
H319 (100%): 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 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesEye Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2922.49.8000
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
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