2-(5-methyl-1,3-benzoxazol-2-yl)ethan-1-amine

• ChemBase ID: 33124
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c(oc2c1cc(cc2)C)CCN
• Canonical SMILES: NCCc1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C10H12N2O/c1-7-2-3-9-8(6-7)12-10(13-9)4-5-11/h2-3,6H,4-5,11H2,1H3
• InChIKey: QUHSPVCYQJXRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,3-benzoxazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methyl-1,3-benzoxazol-2-yl)ethanamine
• Synonyms: 2-(5-Methyl-1,3-benzoxazol-2-yl)ethanamine

Database IDs

• CAS Number: 871688-90-3
• MDL Number: MFCD09701636
• PubChem SID: 160996431
• PubChem CID: 25219074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.692159
• LogD (pH = 7.4): -0.585445
• Log P: 1.2692344
• Molar Refractivity: 50.2641 cm^3
• Polarizability: 20.735418 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false