2-(aminomethyl)-1,3-benzoxazole-6-carbonitrile

• ChemBase ID: 803357
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c12oc(nc1ccc(c2)C#N)CN
• Canonical SMILES: NCc1nc2c(o1)cc(cc2)C#N
• InChI: InChI=1S/C9H7N3O/c10-4-6-1-2-7-8(3-6)13-9(5-11)12-7/h1-3H,5,11H2
• InChIKey: ZCGANZFLWLMJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-1,3-benzoxazole-6-carbonitrile
• IUPAC Traditional name: 2-(aminomethyl)-1,3-benzoxazole-6-carbonitrile
• Synonyms: 2-(AMINOMETHYL)-1,3-BENZOXAZOLE-6-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3920759
• LogD (pH = 7.4): 0.12845427
• Log P: 0.3748965
• Molar Refractivity: 46.2451 cm^3
• Polarizability: 19.023787 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%