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

• ChemBase ID: 285036
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c(oc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H10N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
• InChIKey: JZCFAEORPFKPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)ethanamine
• Synonyms: 2-(1,3-benzoxazol-2-yl)ethanamine; 2-(1,3-benzoxazol-2-yl)ethan-1-amine

Database IDs

• CAS Number: 623553-29-7
• MDL Number: MFCD09035291
• PubChem SID: 180670567
• PubChem CID: 23008875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2051072
• LogD (pH = 7.4): -1.096035
• Log P: 0.755813
• Molar Refractivity: 45.2229 cm^3
• Polarizability: 18.971376 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%