(5-fluoro-1,3-benzoxazol-2-yl)methanamine hydrochloride

• ChemBase ID: 33125
• Molecular Formular: C8H8ClFN2O
• Molecular Mass: 202.6133232
• Monoisotopic Mass: 202.03091879
• SMILES: n1c2c(oc1CN)ccc(c2)F.Cl
• Canonical SMILES: NCc1nc2c(o1)ccc(c2)F.Cl
• InChI: InChI=1S/C8H7FN2O.ClH/c9-5-1-2-7-6(3-5)11-8(4-10)12-7;/h1-3H,4,10H2;1H
• InChIKey: HGLCVXSFTDLKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1,3-benzoxazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-fluoro-1,3-benzoxazol-2-yl)methanamine hydrochloride
• Synonyms: (5-Fluoro-1,3-benzoxazol-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD11696376
• PubChem SID: 160996432
• PubChem CID: 44118440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1108196
• LogD (pH = 7.4): 0.4125623
• Log P: 0.66150224
• Molar Refractivity: 40.7399 cm^3
• Polarizability: 16.85005 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false