1,3-benzoxazol-2-ylmethanamine

• ChemBase ID: 310385
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(oc2c1cccc2)CN
• Canonical SMILES: NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H8N2O/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2
• InChIKey: YKUMWOOPDHGKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-2-ylmethanamine
• IUPAC Traditional name: 1,3-benzoxazol-2-ylmethanamine
• Synonyms: (1,3-benzoxazol-2-ylmethyl)amine

Database IDs

• CAS Number: 101333-98-6
• MDL Number: MFCD03990563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2507008
• LogD (pH = 7.4): 0.27117985
• Log P: 0.5188003
• Molar Refractivity: 40.5235 cm^3
• Polarizability: 17.205667 Å^3
• Polar Surface Area: 52.05 Å^2