5,7-dichloro-1,3-benzoxazol-2-amine

• ChemBase ID: 286559
• Molecular Formular: C7H4Cl2N2O
• Molecular Mass: 203.02546
• Monoisotopic Mass: 201.97006812
• SMILES: n1c2c(oc1N)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(o2)N
• InChI: InChI=1S/C7H4Cl2N2O/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H,(H2,10,11)
• InChIKey: NHDNAMKNESMSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16742784
• PubChem SID: 180672090
• PubChem CID: 46942325

CALCULATED PROPERTIES

• Acid pKa: 13.941996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3831115
• LogD (pH = 7.4): 2.3832767
• Log P: 2.3832788
• Molar Refractivity: 46.5064 cm^3
• Polarizability: 18.790138 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%