2,4-dihydroxy-3,3-dimethylbutanamide

• ChemBase ID: 41899
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: C(=O)(C(C(CO)(C)C)O)N
• Canonical SMILES: OCC(C(C(=O)N)O)(C)C
• InChI: InChI=1S/C6H13NO3/c1-6(2,3-8)4(9)5(7)10/h4,8-9H,3H2,1-2H3,(H2,7,10)
• InChIKey: VNQLNIMYRMBBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-3,3-dimethylbutanamide
• IUPAC Traditional name: 2,4-dihydroxy-3,3-dimethylbutanamide
• Synonyms: 2,4-Dihydroxy-3,3-dimethylbutanamide

Database IDs

• CAS Number: 4417-86-1
• MDL Number: MFCD00825730
• PubChem SID: 162046662
• PubChem CID: 2764170

CALCULATED PROPERTIES

• Acid pKa: 12.696513
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2940472
• LogD (pH = 7.4): -1.2940494
• Log P: -1.2940472
• Molar Refractivity: 35.8304 cm^3
• Polarizability: 14.307552 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%