2-(6-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 802337
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: C(Cc1[nH]c2c(n1)ccc(c2)[N+](=O)[O-])N
• Canonical SMILES: NCCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N4O2/c10-4-3-9-11-7-2-1-6(13(14)15)5-8(7)12-9/h1-2,5H,3-4,10H2,(H,11,12)
• InChIKey: POOAJORRHNHMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-nitro-3H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(6-NITRO-1H-BENZIMIDAZOL-2-YL)ETHANAMINE

Database IDs

• CAS Number: 4507-69-1

CALCULATED PROPERTIES

• Acid pKa: 9.019843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4440515
• LogD (pH = 7.4): -1.5473543
• Log P: -0.11119488
• Molar Refractivity: 53.7888 cm^3
• Polarizability: 21.64035 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%