Beta-Aminoisobutyric Acid

HCID 64956

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 10569-72-9
Standard SMILES: CC(CN)C(=O)O
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
Molecular formula: C4H9NO2
Average molar mass: 103.12 g/mol
Monoisotopic mass: 103.06332853

Names & identifiers

Preferred name: Beta-Aminoisobutyric Acid
IUPAC: 3-amino-2-methylpropanoic acid
English name: DL-3-Aminoisobutyric acid
Molecular formula: C4H9NO2
Molecular weight: 103.12

Names & synonyms

144-90-13-Aminoisobutyric acidbeta-Aminoisobutyric acidalpha-Methyl-beta-alanine2-Methyl-beta-alanineBAIBT68ALE2O9FCHEBI:27389DTXSID10861821RefChem:497740DTXCID10810692dl-3-Aminoisobutyric acid

Show more names

AIBH-AIB-OH3-Aminoisobutanoic acidANIB1H-(ME)ALA-OHH-ALA(ME)-OHH-DL-3-AIB-OHH-DL-AIB(3)-OHH-DL-BETA-AIB-OH

3-amino-2-methylpropanoic acid10569-72-9Propanoic acid, 3-amino-2-methyl-dl-3-Amino-2-methylpropionic acid3-AminoisobutanoateBAIBAdl-beta-Aminoisobutyric acidDL-3-Aminoisobutyricacid

Database identifiers

CAS: 10569-72-9、144-90-1
PubChem CID: 64956
DTXSID: DTXSID10861821
ChEMBL: CHEMBL3544550
ChEBI: CHEBI:27389
UNII: T68ALE2O9F
EC Number: 205-644-8、234-154-7
Nikkaji: J79.462G

Properties

Computed structural properties

XLogP: -2.9
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 72

Physicochemical properties

Melting point: 179 · 179-182 °C(lit.)
Density: 1.23 · 1.2300 (estimate)
refractive index: 1.465 · 1.4650 (estimate)
storage temp.: -20 °C · -20°C
solubility: Methanol (Slightly), Water (Slightly)
form: Solid
color: White to Off-White
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: C(C)(CN)C(=O)O
CAS DataBase Reference: 10569 · 10569-72-9(CAS DataBase Reference)
FDA UNII: 68 ALE2O9F · T68ALE2O9F
NIST Chemistry Reference: DL-Beta-aminoisobutyric acid(10569-72-9)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 7000000 · AY7000000

Safety & regulation

Safety data

wgk: 3
rtecs: AY7000000
safety_code: 22-24/25

Chemistry & industry

Applications

UsesDL-3-Aminoisobutyric Acid is a useful compound for suppressing atherosclerosis in apolipoprotein E-knockout mouse.

Upstream & downstream products

Upstream raw materials

3-[Bis(trimethylsilyl)amino]-2-methylpropanoic acid trimethylsilyl ester 5-Isoxazolidinone, 4-methyl-2-(phenylmethyl)-Dihydrothymine

Downstream products

3-amino-2-methylpropan-1-ol R-b-aminoisobutyric acid Methyl 3-amino-2-methylpropanoate HCl 3-(carbamoylamino)-2-methyl-propanoic acid

Suppliers82 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

黄冈森阳化工有限公司0713-8205211 17671088222 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-aminoisobutyric acid is a beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has a role as a metabolite. It is functionally related to an isobutyric acid. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutanoic acid zwitterion.