2-amino-2-methylpropanoic acid

• ChemBase ID: 2661
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CC(C)(N)C(=O)O
• Canonical SMILES: OC(=O)C(N)(C)C
• InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
• InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpropanoic acid
• IUPAC Traditional name: α-aminoisobutyric acid
• Synonyms: 2-Methylalanine; 2-Aminoisobutyric acid; α-AMINOISOBUTYRIC ACID; α-Aminoisobutyric acid; 2-Aminoisobutyric acid; 2-Amino-2-methylpropanoic acid; 2-METHYLALANINE; alpha-Aminoisobutyric acid; α-Aminoisobutyric acid; Aib; 2-Aminoisobutyric acid; Alpha-Aminoisobutyric Acid; H-Aib-OH; α-氨基异丁酸; α-氨基异丁酸; 2-甲基丙氨酸; 2-氨基异丁酸

Database IDs

• CAS Number: 62-57-7
• EC Number: 200-544-0
• MDL Number: MFCD00008049
• Beilstein Number: 506496
• Merck Index: 14445
• PubChem SID: 46508838; 24888304; 24846155; 160966110
• PubChem CID: 6119
• CHEBI ID: 27971
• Chemspider ID: 5891
• DrugBank ID: EXPT00471
• KEGG ID: C03665
• Wikipedia Title: 2-Aminoisobutyric_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.577008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.408456
• LogD (pH = 7.4): -2.4099686
• Log P: -2.4082153
• Molar Refractivity: 25.2106 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.45
• LOG S: 0.51
• Solubility (Water): 3.37e+02 g/l

PROPERTIES

Physical Property

• Solubility: soluble in water
• Apperance: white crystalline powder
• Melting Point: >300°C; >300°C; ≥300 °C; 335; 335°C
• Boiling Point: 204.4°C
• Density: 1.09 g/mL
• Hydrophobicity(logP): -2.618
• pKa: 2.36 (carboxyl), 10.21 (amino)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: AY7000000
• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99%; ≥99.0% (NT); 95%; 98%; 99%
• Grade: puriss.
• Ignition Residue: ≤0.3%
• Linear Formula: (CH3)2C(NH2)COOH

DETAILS

MP Biomedicals - 02150352

Purity: Approx. 99%

MP Biomedicals - 05207503

MP Biomedicals Rare Chemical collection

DrugBank - DB02952

Drug information: experimental

Sigma Aldrich - 850993

Packaging
25, 100 g in poly bottle