3-(2-aminoethyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

• ChemBase ID: 62498
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN.Cl
• Canonical SMILES: NCCn1c(=O)oc2c1cccc2.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12;/h1-4H,5-6,10H2;1H
• InChIKey: ZIPJKXNKWAYKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-1,3-benzoxazol-2-one hydrochloride
• Synonyms: 3-(2-Amino-ethyl)-3H-benzooxazol-2-one hydrochloride; 3-(2-aminoethyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD17977099
• PubChem SID: 162028237
• PubChem CID: 50988732

CALCULATED PROPERTIES

• Log P: 0.39870888
• Molar Refractivity: 47.3299 cm^3
• Polarizability: 18.522957 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5282526
• LogD (pH = 7.4): -1.2810616

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%