6-(aminomethyl)-1,2-benzoxazol-3-amine

• ChemBase ID: 798439
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: C(N)c1ccc2c(onc2N)c1
• Canonical SMILES: NCc1ccc2c(c1)onc2N
• InChI: InChI=1S/C8H9N3O/c9-4-5-1-2-6-7(3-5)12-11-8(6)10/h1-3H,4,9H2,(H2,10,11)
• InChIKey: GHYKJSGZYRADNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 6-(aminomethyl)-1,2-benzoxazol-3-amine
• Synonyms: 3-amino-1,2-benzisoxazole-6-methanamine

Database IDs

• CAS Number: 368426-78-2

CALCULATED PROPERTIES

• Acid pKa: 16.727255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7056093
• LogD (pH = 7.4): -1.5614706
• Log P: 0.2479691
• Molar Refractivity: 47.315 cm^3
• Polarizability: 18.328255 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%