3-(1,3-benzoxazol-2-yl)propan-1-amine

• ChemBase ID: 306611
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c(oc2c1cccc2)CCCN
• Canonical SMILES: NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C10H12N2O/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2
• InChIKey: VKBKDDXNZLOROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)propan-1-amine
• Synonyms: 3-(1,3-benzoxazol-2-yl)-1-propanamine

Database IDs

• CAS Number: 76712-84-0
• MDL Number: MFCD10689315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9754046
• LogD (pH = 7.4): -1.4502248
• Log P: 1.0444742
• Molar Refractivity: 49.9779 cm^3
• Polarizability: 20.81772 Å^3
• Polar Surface Area: 52.05 Å^2