7-chloro-5-phenyl-1,3-benzoxazol-2-amine

• ChemBase ID: 236662
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: n1c2c(oc1N)c(cc(c2)c1ccccc1)Cl
• Canonical SMILES: Nc1oc2c(n1)cc(cc2Cl)c1ccccc1
• InChI: InChI=1S/C13H9ClN2O/c14-10-6-9(8-4-2-1-3-5-8)7-11-12(10)17-13(15)16-11/h1-7H,(H2,15,16)
• InChIKey: SEGPTDLJZHFKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-phenyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 7-chloro-5-phenyl-1,3-benzoxazol-2-amine
• Synonyms: 7-chloro-5-phenyl-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD17335538
• PubChem SID: 164292572
• PubChem CID: 55068863

CALCULATED PROPERTIES

• Acid pKa: 13.930699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4262562
• LogD (pH = 7.4): 3.426457
• Log P: 3.4264596
• Molar Refractivity: 66.8378 cm^3
• Polarizability: 27.82669 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 3.781

Product Information

• Purity: 95%