(2S,3R)-2-amino-3-hydroxybutanoic acid hydrochloride

• ChemBase ID: 157771
• Molecular Formular: C4H10ClNO3
• Molecular Mass: 155.5801
• Monoisotopic Mass: 155.03492087
• SMILES: C[C@H]([C@@H](C(=O)O)N)O.Cl
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)N)O.Cl
• InChI: InChI=1S/C4H9NO3.ClH/c1-2(6)3(5)4(7)8;/h2-3,6H,5H2,1H3,(H,7,8);1H/t2-,3+;/m1./s1
• InChIKey: OFSUFJTYFFRWFD-MUWMCQJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxybutanoic acid hydrochloride
• IUPAC Traditional name: L-threonine hydrochloride
• Synonyms: L-Threonine hydrochloride solution; L-苏氨酸 盐酸盐 溶液

Database IDs

• CAS Number: 82650-07-5
• EC Number: 231-791-2
• MDL Number: MFCD03791089
• Beilstein Number: 5761047
• PubChem SID: 24885914; 162251908
• PubChem CID: 16218409

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

Safety Information

• UN Number: 1789
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• RID/ADR: UN 1789 8/PG 3
• Storage Temperature: -20°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C4H9NO3 · HCl