2-methyl-2-(nitroamino)propan-1-ol

• ChemBase ID: 174099
• Molecular Formular: C4H10N2O3
• Molecular Mass: 134.1338
• Monoisotopic Mass: 134.06914219
• SMILES: OCC(N[N+](=O)[O-])(C)C
• Canonical SMILES: OCC(N[N+](=O)[O-])(C)C
• InChI: InChI=1S/C4H10N2O3/c1-4(2,3-7)5-6(8)9/h5,7H,3H2,1-2H3
• InChIKey: WTIFXEKZEYZXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(nitroamino)propan-1-ol
• IUPAC Traditional name: 2-methyl-2-(nitroamino)propan-1-ol
• Synonyms: 2-Methyl-2-(nitroamino)-1-propanol

Database IDs

• CAS Number: 1239666-60-4
• PubChem SID: 164230009
• PubChem CID: 71750515

CALCULATED PROPERTIES

• Acid pKa: 11.4449415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31573686
• LogD (pH = 7.4): -0.31577113
• Log P: -0.31573644
• Molar Refractivity: 32.2544 cm^3
• Polarizability: 11.838978 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325620

A nitroamino subsituted primary alcohol.