기본 정보
- 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 acid1E7ZW41IQUCB 1637CHEBI: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)]
129 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)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 쉽게 용해됨
- 산도 계수 (pKa)
- 2.36 · 2.36(at 25℃)
- 물리적 상태
- 결정성 분말
- 색상
- 하얀색
- 냄새
- Practically odorless in the dry state
- 수용성
- 녹는
- Merck
- 14 · 14,445
- BRN
- 506496 · 506496
- 주요 응용
- 펩타이드 합성
- InChI
- 1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
- InChIKey
- FUOOLUPWFVMBKG-UHFFFAOYSA-N
- SMILES
- CC(C)(N)C(O)=O
- LogP
- -0.163 · -0.163 (est)
- NIST
- «alpha»-Aminoisobutanoic acid(62-57-7)
- EPA
- 2 · Alanine, 2-methyl- (62-57-7)
화학적 성질
White crystalline powder
안전 및 규제
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-
Status: Active Update: 21-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30036
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
- 스토리지 클래스
- 11 - Combustible Solids
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
공급사50 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
张家港市思普生化有限公司512-0512-58992291,58992287 18606280718 · [email protected]
扬州瑞宏生物科技有限公司0514-015380367604 15380367604 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
越林试剂021-62960152 · [email protected]
苏州安尼康药物研发有限公司0512-69369885 · [email protected]
泰州天鸿生化科技有限公司0523-86132544 15366717810 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
南通烯望新材料有限公司18912257866 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
추가 설명
정의ChEBI: 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.
관련 반응
172건
연결된 노트
불러오는 중…