1-(1,3-benzoxazol-2-yl)ethan-1-amine

• ChemBase ID: 288089
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: CC(N)c1nc2ccccc2o1
• Canonical SMILES: CC(c1nc2c(o1)cccc2)N
• InChI: InChI=1S/C9H10N2O/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3
• InChIKey: RAMYOLVPQWSXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)ethanamine
• Synonyms: 1-(Benzo[d]oxazol-2-yl)ethanamine

Database IDs

• CAS Number: 177407-15-7
• MDL Number: MFCD10694387
• PubChem SID: 180673620
• PubChem CID: 19066553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89828503
• LogD (pH = 7.4): 0.72171247
• Log P: 1.0875646
• Molar Refractivity: 45.0174 cm^3
• Polarizability: 19.051672 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%