2-(azidomethyl)-5-chloro-1,3-benzoxazole

• ChemBase ID: 33084
• Molecular Formular: C8H5ClN4O
• Molecular Mass: 208.6045
• Monoisotopic Mass: 208.01518848
• SMILES: c1(ccc2c(c1)nc(o2)CN=[N+]=[N-])Cl
• Canonical SMILES: [N-]=[N+]=NCc1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C8H5ClN4O/c9-5-1-2-7-6(3-5)12-8(14-7)4-11-13-10/h1-3H,4H2
• InChIKey: VRHDPVIGRGSRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azidomethyl)-5-chloro-1,3-benzoxazole
• IUPAC Traditional name: 2-(azidomethyl)-5-chloro-1,3-benzoxazole
• Synonyms: 2-(Azidomethyl)-5-chloro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11696353
• PubChem SID: 160996391
• PubChem CID: 25219051

CALCULATED PROPERTIES

• Acid pKa: 4.654322
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9520112
• LogD (pH = 7.4): 1.9362593
• Log P: 2.0500712
• Molar Refractivity: 49.9633 cm^3
• Polarizability: 19.836205 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false