(2R)-2-methyl-4-nitrobutanoic acid

• ChemBase ID: 53036
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(C[C@H](C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC[C@H](C(=O)O)C
• InChI: InChI=1S/C5H9NO4/c1-4(5(7)8)2-3-6(9)10/h4H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
• InChIKey: OUFURNSEVIXAGV-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-nitrobutanoic acid
• IUPAC Traditional name: (2R)-2-methyl-4-nitrobutanoic acid
• Synonyms: (R)-2-Methyl-4-nitrobutanoic acid

Database IDs

• CAS Number: 88390-28-7
• MDL Number: MFCD12828256
• PubChem SID: 162057799
• PubChem CID: 46863896

CALCULATED PROPERTIES

• Acid pKa: 3.7386653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1956583
• LogD (pH = 7.4): -2.7535493
• Log P: 0.56617814
• Molar Refractivity: 32.7011 cm^3
• Polarizability: 12.569761 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%