[2-hydroxy-3-(naphthalen-1-yloxy)propyl]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl})amine hydrochloride

• ChemBase ID: 130969
• Molecular Formular: C21H22ClN5O5
• Molecular Mass: 459.88288
• Monoisotopic Mass: 459.13094651
• SMILES: c1ccc2c(c1)cccc2OCC(CNCCNc1ccc(c2c1non2)[N+](=O)[O-])O.Cl
• Canonical SMILES: OC(COc1cccc2c1cccc2)CNCCNc1ccc(c2c1non2)[N+](=O)[O-].Cl
• InChI: InChI=1S/C21H21N5O5.ClH/c27-15(13-30-19-7-3-5-14-4-1-2-6-16(14)19)12-22-10-11-23-17-8-9-18(26(28)29)21-20(17)24-31-25-21;/h1-9,15,22-23,27H,10-13H2;1H
• InChIKey: VKMZDRFDCAMMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(naphthalen-1-yloxy)propyl]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl})amine hydrochloride
• IUPAC Traditional name: [2-hydroxy-3-(naphthalen-1-yloxy)propyl]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl})amine hydrochloride
• Synonyms: N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)propranolol; NBD-Propranolol dihydrochloride

Database IDs

• CAS Number: 108321-35-3
• PubChem SID: 162225247
• PubChem CID: 45157685

CALCULATED PROPERTIES

• Acid pKa: 13.774024
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.56115204
• LogD (pH = 7.4): 1.0287961
• Log P: 2.3748188
• Molar Refractivity: 115.3426 cm^3
• Polarizability: 45.107212 Å^3
• Polar Surface Area: 138.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - N8763

Application
Fluorescent β-receptor probe