1,2-benzoxazol-3-ylmethanamine

• ChemBase ID: 241004
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(c2c(o1)cccc2)CN
• Canonical SMILES: NCc1noc2c1cccc2
• InChI: InChI=1S/C8H8N2O/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5,9H2
• InChIKey: NJPJEUXBRLCEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-3-ylmethanamine
• IUPAC Traditional name: 1,2-benzoxazol-3-ylmethanamine
• Synonyms: 1,2-benzoxazol-3-ylmethanamine

Database IDs

• MDL Number: MFCD19205016
• PubChem SID: 164296914
• PubChem CID: 12279194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.146306
• LogD (pH = 7.4): -0.55471945
• Log P: 0.5639094
• Molar Refractivity: 41.7789 cm^3
• Polarizability: 17.212698 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%