1-ethyl-5-fluoro-1H-1,3-benzodiazol-2-amine hydrochloride

• ChemBase ID: 245041
• Molecular Formular: C9H11ClFN3
• Molecular Mass: 215.6551432
• Monoisotopic Mass: 215.06255327
• SMILES: c1(nc2c(n1CC)ccc(c2)F)N.Cl
• Canonical SMILES: CCn1c(N)nc2c1ccc(c2)F.Cl
• InChI: InChI=1S/C9H10FN3.ClH/c1-2-13-8-4-3-6(10)5-7(8)12-9(13)11;/h3-5H,2H2,1H3,(H2,11,12);1H
• InChIKey: YPCCTSWIRVGILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-fluoro-1H-1,3-benzodiazol-2-amine hydrochloride
• IUPAC Traditional name: 1-ethyl-5-fluoro-1,3-benzodiazol-2-amine hydrochloride
• Synonyms: 1-ethyl-5-fluoro-1H-1,3-benzodiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22741295
• PubChem SID: 164300951
• PubChem CID: 71757646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4447627
• LogD (pH = 7.4): 1.2277845
• Log P: 1.838014
• Molar Refractivity: 49.0039 cm^3
• Polarizability: 19.027061 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%