2-(aminomethyl)-1,3-benzoxazole-7-carbonitrile

• ChemBase ID: 803356
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c12oc(nc1cccc2C#N)CN
• Canonical SMILES: NCc1nc2c(o1)c(C#N)ccc2
• InChI: InChI=1S/C9H7N3O/c10-4-6-2-1-3-7-9(6)13-8(5-11)12-7/h1-3H,5,11H2
• InChIKey: WKFHQJAIHQINDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-1,3-benzoxazole-7-carbonitrile
• IUPAC Traditional name: 2-(aminomethyl)-1,3-benzoxazole-7-carbonitrile
• Synonyms: 2-(AMINOMETHYL)-1,3-BENZOXAZOLE-7-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3856487
• LogD (pH = 7.4): 0.13142884
• Log P: 0.3748965
• Molar Refractivity: 46.2451 cm^3
• Polarizability: 19.029215 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%