4-amino-3-hydroxybutanoic acid

• ChemBase ID: 74808
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: O=C(O)CC(CN)O
• Canonical SMILES: NCC(CC(=O)O)O
• InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)
• InChIKey: YQGDEPYYFWUPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxybutanoic acid
• IUPAC Traditional name: gabob; 4-amino-3-hydroxybutyric acid
• Synonyms: DL-gamma-AMINO-beta-HYDROXYBUTYRIC ACID; DL-4-AMINO-3-HYDROXYBUTYRIC ACID; 4-Amino-3-hydroxybutyric acid; 4-Amino-3-hydroxybutanoic acid; DL-4-Amino-3-hydroxybutyric acid; DL-β-Amino-β-hydroxybutyric acid; DL-γ-AMINO-β-HYDROXYBUTYRIC ACID; DL-γ-Amino-β-hydroxybutyric acid; DL-γ-氨基-β-羟基丁酸; 4-氨基-3-羟基丁酸

Database IDs

• CAS Number: 924-49-2
• EC Number: 213-106-9
• MDL Number: MFCD00008141
• PubChem SID: 162039726; 24891011
• PubChem CID: 2149

CALCULATED PROPERTIES

• Acid pKa: 4.0998235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8171768
• LogD (pH = 7.4): -3.805873
• Log P: -3.8045974
• Molar Refractivity: 26.6653 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: ES7015000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NCH2CH(OH)CH2CO2H

DETAILS

MP Biomedicals - 02101751

Crystalline
Reduces uptake of iodine by the thyroid glands in animals. Antispasmodic.

MP Biomedicals - 05202450

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A56655

Packaging
5 g in glass bottle