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

• ChemBase ID: 235727
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c2c(oc1COC)ccc(c2)N
• Canonical SMILES: COCc1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C9H10N2O2/c1-12-5-9-11-7-4-6(10)2-3-8(7)13-9/h2-4H,5,10H2,1H3
• InChIKey: KGPCXOZANCWUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09942764
• PubChem SID: 164291637
• PubChem CID: 24703517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4391197
• LogD (pH = 7.4): 0.43987304
• Log P: 0.43988264
• Molar Refractivity: 48.3176 cm^3
• Polarizability: 19.327305 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.661

Product Information

• Purity: 95%