1,3-benzoxazol-5-amine

• ChemBase ID: 40605
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c2cc(N)ccc2oc1
• Canonical SMILES: Nc1ccc2c(c1)nco2
• InChI: InChI=1S/C7H6N2O/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2
• InChIKey: IAWQUHCVFXQBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-5-amine
• IUPAC Traditional name: 1,3-benzoxazol-5-amine
• Synonyms: 1,3-Benzoxazol-5-amine; 5-Amino-1,3-benzoxazole; 1,3-Benzoxazol-5-amine; 5-AMINOBENZOOXAZOLE

Database IDs

• CAS Number: 63837-12-7
• MDL Number: MFCD05256201
• PubChem SID: 162045368
• PubChem CID: 1482188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49016708
• LogD (pH = 7.4): 0.49092972
• Log P: 0.49093944
• Molar Refractivity: 37.4235 cm^3
• Polarizability: 14.958121 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%