5-(2-methoxyethyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 286233
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: n1c(oc2c1cc(cc2)CCOC)N
• Canonical SMILES: COCCc1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C10H12N2O2/c1-13-5-4-7-2-3-9-8(6-7)12-10(11)14-9/h2-3,6H,4-5H2,1H3,(H2,11,12)
• InChIKey: YXRMZUMOKVIPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyethyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-(2-methoxyethyl)-1,3-benzoxazol-2-amine
• Synonyms: 5-(2-methoxyethyl)-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD16742789
• PubChem SID: 180671764
• PubChem CID: 62369052

CALCULATED PROPERTIES

• Acid pKa: 13.893645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3390822
• LogD (pH = 7.4): 1.3396204
• Log P: 1.3396274
• Molar Refractivity: 53.2189 cm^3
• Polarizability: 21.091187 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%