4-(2-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

• ChemBase ID: 266464
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: N1(C(=O)COc2c1cccc2)CCN.Cl
• Canonical SMILES: NCCN1C(=O)COc2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c11-5-6-12-8-3-1-2-4-9(8)14-7-10(12)13;/h1-4H,5-7,11H2;1H
• InChIKey: CLWGPHKAIUICAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-2H-1,4-benzoxazin-3-one hydrochloride
• Synonyms: 4-(2-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD15209676
• PubChem SID: 164322374
• PubChem CID: 47002708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0822232
• LogD (pH = 7.4): -1.7666774
• Log P: -0.1783038
• Molar Refractivity: 51.8908 cm^3
• Polarizability: 20.36811 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%