5,7-dimethyl-1,3-benzoxazol-2-amine

• ChemBase ID: 286361
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c(oc2c1cc(cc2C)C)N
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(o2)N
• InChI: InChI=1S/C9H10N2O/c1-5-3-6(2)8-7(4-5)11-9(10)12-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: QOTCULOVLLBLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5,7-dimethyl-1,3-benzoxazol-2-amine
• Synonyms: 5,7-dimethyl-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD16742785
• PubChem SID: 180671892
• PubChem CID: 46942324

CALCULATED PROPERTIES

• Acid pKa: 14.313893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1986382
• LogD (pH = 7.4): 2.2019892
• Log P: 2.2020323
• Molar Refractivity: 46.9792 cm^3
• Polarizability: 18.487906 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%