2-amino-3-hydroxybutanoic acid

• ChemBase ID: 102789
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: CC(O)C(N)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
• InChIKey: AYFVYJQAPQTCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxybutanoic acid
• IUPAC Traditional name: threonine(L)
• Synonyms: DL-2-Amino-3-hydroxybutyric acid; DL-THREONINE; (+/-)-2-Amino-3-hydroxybutyric acid; H-DL-Thr-OH; DL-Threonine; L-Threonine; DL-苏氨酸

Database IDs

• CAS Number: 72-19-5; 80-68-2
• EC Number: 201-300-6
• MDL Number: MFCD00064270; MFCD00063722
• Beilstein Number: 1721647
• Merck Index: 149380
• PubChem SID: 162089833
• PubChem CID: 205

CALCULATED PROPERTIES

• Acid pKa: 2.207432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4708102
• LogD (pH = 7.4): -3.4806278
• Log P: -3.4709635
• Molar Refractivity: 26.4598 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244°C; ca 244°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• TSCA Listed: 是

Product Information

• Purity: 98%; 99%

DETAILS

MP Biomedicals - 02103050

Purity: 99%
Crystalline