5-chloro-1,3-benzoxazol-6-amine

• ChemBase ID: 286863
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: Nc1c(Cl)cc2ncoc2c1
• Canonical SMILES: Clc1cc2ncoc2cc1N
• InChI: InChI=1S/C7H5ClN2O/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,9H2
• InChIKey: NZEGGJATCKIJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 5-chloro-1,3-benzoxazol-6-amine
• Synonyms: 5-Chlorobenzo[d]oxazol-6-amine; 5-Chloro-6-benzoxazolaMine

Database IDs

• CAS Number: 916791-64-5
• PubChem SID: 180672394
• PubChem CID: 34175064

CALCULATED PROPERTIES

• Acid pKa: 18.888687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0949639
• LogD (pH = 7.4): 1.0949838
• Log P: 1.0949842
• Molar Refractivity: 42.2283 cm^3
• Polarizability: 16.841593 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%