2-(1,3-benzoxazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 55495
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1ccc2c(c1)nc(o2)CCN.Cl
• Canonical SMILES: NCCc1nc2c(o1)cccc2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6,10H2;1H
• InChIKey: HZSPIKXOEOIYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)ethanamine hydrochloride
• Synonyms: [2-(1,3-Benzoxazol-2-yl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD13186260
• PubChem SID: 162060258
• PubChem CID: 56773596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2051072
• LogD (pH = 7.4): -1.096035
• Log P: 0.755813
• Molar Refractivity: 45.2229 cm^3
• Polarizability: 18.971376 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false