2-aminobutanoic acid

• ChemBase ID: 60253
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(=O)(C(N)CC)O
• Canonical SMILES: CCC(C(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobutanoic acid
• IUPAC Traditional name: α-aminobutyric acid; Abu
• Synonyms: 2-Aminobutyric acid; α-Aminobutanoic acid; Ethylglycine; Alpha-Aminobutyric acid; DL-2-Aminobutyric acid; H-DL-Abu-OH; DL-2-Aminobutyric acid; 2-Aminobutanoic acid; DL-α-AMINO-n-BUTYRIC ACID; 2-Aminobutanoic acid; DL-2-氨基丁酸

Database IDs

• CAS Number: 5959-29-5; 2835-81-6
• EC Number: 220-616-5
• MDL Number: MFCD00008093
• Beilstein Number: 635889
• Merck Index: 14428
• PubChem SID: 24849999; 162025994; 24846029
• PubChem CID: 6657
• CHEBI ID: 35621
• CHEMBL: 55242
• Chemspider ID: 6405
• Unique Ingredient Identifier: 8306QPJ19P
• Wikipedia Title: Alpha-Aminobutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 2.615755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3183894
• LogD (pH = 7.4): -2.3208885
• Log P: -2.3181498
• Molar Refractivity: 25.0213 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 °C (dec.)(lit.); 291°C (decomposes); 298 - 300°C; ca 291°C dec.
• Hydrophobicity(logP): -2.595
• pKa: 2.55 (carboxyl), 9.60 (amino)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• 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: ≥99.0% (NT); 95%; 98%; 99%
• Grade: puriss.; ReagentPlus®
• Linear Formula: C2H5CH(NH2)CO2H

DETAILS

MP Biomedicals - 02100430

Crystalline

Sigma Aldrich - 162663

Packaging
25, 100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC