(1r,4r)-4-[(2-nitrophenyl)amino]cyclohexan-1-ol

• ChemBase ID: 288752
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: O[C@H]1CC[C@H](Nc2ccccc2[N+](=O)[O-])CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O3/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17/h1-4,9-10,13,15H,5-8H2/t9-,10-
• InChIKey: GQGDKTBKAXHVCD-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-nitrophenyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[(2-nitrophenyl)amino]cyclohexan-1-ol
• Synonyms: (1R,4R)-4-((2-Nitrophenyl)amino)cyclohexanol

Database IDs

• CAS Number: 1233954-85-2
• PubChem SID: 180674283
• PubChem CID: 43078512

CALCULATED PROPERTIES

• Acid pKa: 12.57066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4485602
• LogD (pH = 7.4): 2.44856
• Log P: 2.4485602
• Molar Refractivity: 65.256 cm^3
• Polarizability: 24.293928 Å^3
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%