1-(1,3-benzoxazol-2-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 229648
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: n1(c2nc3c(o2)cccc3)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1nc2c(o1)cccc2
• InChI: InChI=1S/C11H10N4O/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3
• InChIKey: BLQSSKWDMYAHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-5-methylpyrazol-3-amine
• Synonyms: 2-Benzooxazol-2-yl-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD06380346
• PubChem SID: 164285558
• PubChem CID: 2466831

CALCULATED PROPERTIES

• Polarizability: 23.138655 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4771916
• LogD (pH = 7.4): 1.4816124
• Log P: 1.4816692
• Molar Refractivity: 59.1033 cm^3

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%