(2R)-2-methyl-4-nitrobutan-1-ol

• ChemBase ID: 53033
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: C(C[C@H](CO)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC[C@H](CO)C
• InChI: InChI=1S/C5H11NO3/c1-5(4-7)2-3-6(8)9/h5,7H,2-4H2,1H3/t5-/m1/s1
• InChIKey: CZUKMJNCZHVKEK-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-nitrobutan-1-ol
• IUPAC Traditional name: (2R)-2-methyl-4-nitrobutan-1-ol
• Synonyms: (R)-2-Methyl-4-nitrobutan-1-ol

Database IDs

• CAS Number: 1022985-41-6
• MDL Number: MFCD12024581
• PubChem SID: 162057796
• PubChem CID: 46863943

CALCULATED PROPERTIES

• Acid pKa: 8.689362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27144745
• LogD (pH = 7.4): 0.25000137
• Log P: 0.27172786
• Molar Refractivity: 32.8615 cm^3
• Polarizability: 12.556731 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%