1,3-benzoxazol-2-ylmethanamine hydrochloride

• ChemBase ID: 34621
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1ccc2c(c1)nc(o2)CN.Cl
• Canonical SMILES: NCc1nc2c(o1)cccc2.Cl
• InChI: InChI=1S/C8H8N2O.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2;1H
• InChIKey: YYOVGEAEEZWWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-2-ylmethanamine hydrochloride
• IUPAC Traditional name: 1,3-benzoxazol-2-ylmethanamine hydrochloride
• Synonyms: 1,3-Benzoxazol-2-ylmethylamine hydrochloride

Database IDs

• MDL Number: MFCD09763577
• PubChem SID: 160997928
• PubChem CID: 45595356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2507008
• LogD (pH = 7.4): 0.27117985
• Log P: 0.5188003
• Molar Refractivity: 40.5235 cm^3
• Polarizability: 17.205667 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