(1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol

• ChemBase ID: 4049
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: C([C@H](O)c1ccc(cc1)[N+](=O)[O-])N=[N+]=[N-]
• Canonical SMILES: O[C@H](c1ccc(cc1)[N+](=O)[O-])CN=[N+]=[N-]
• InChI: InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
• InChIKey: DHEGJYKMZJGYGW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: (1R)-2-azido-1-(4-nitrophenyl)ethanol
• Synonyms: (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

Database IDs

• PubChem SID: 46508026; 160967484
• PubChem CID: 11481186

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.684384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2388045
• LogD (pH = 7.4): 1.2220943
• Log P: 1.3358897
• Molar Refractivity: 52.4536 cm^3
• Polarizability: 18.877108 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -1.89
• Solubility (Water): 2.70e+00 g/l

DETAILS

DrugBank - DB04472

Drug information: experimental