4-methoxy-1,2-benzoxazol-3-amine

• ChemBase ID: 83164
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: n1c(c2c(cccc2OC)o1)N
• Canonical SMILES: COc1cccc2c1c(N)no2
• InChI: InChI=1S/C8H8N2O2/c1-11-5-3-2-4-6-7(5)8(9)10-12-6/h2-4H,1H3,(H2,9,10)
• InChIKey: YFNIGSJHKGKXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 4-methoxy-1,2-benzoxazol-3-amine
• Synonyms: 4-methoxy-1,2-benzisoxazol-3-amine; 4-Methoxy-1,2-benzisoxazol-3-amine; 3-Amino-4-methoxy-1,2-benzisoxazole

Database IDs

• CAS Number: 177995-40-3
• MDL Number: MFCD03407354
• PubChem SID: 162070283
• PubChem CID: 2779751

CALCULATED PROPERTIES

• Acid pKa: 16.084179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96450007
• LogD (pH = 7.4): 0.96452904
• Log P: 0.9645294
• Molar Refractivity: 45.3048 cm^3
• Polarizability: 17.479555 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%