2-ethyl-1,3-benzoxazol-5-amine

• ChemBase ID: 40881
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c2c(oc1CC)ccc(c2)N
• Canonical SMILES: CCc1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C9H10N2O/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5H,2,10H2,1H3
• InChIKey: CRWOCBCQPVKWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-ethyl-1,3-benzoxazol-5-amine
• Synonyms: 2-Ethyl-1,3-benzoxazol-5-amine; 5-Amino-2-ethyl-1,3-benzoxazole; 2-Ethyl-1,3-benzoxazol-5-amine

Database IDs

• CAS Number: 204771-75-5
• MDL Number: MFCD03791201
• PubChem SID: 162045644
• PubChem CID: 2763695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.313341
• LogD (pH = 7.4): 1.3145249
• Log P: 1.31454
• Molar Refractivity: 46.4911 cm^3
• Polarizability: 18.56658 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C; 76 - 77 °C; 76-77°C
• Hydrophobicity(logP): 1.661

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%