3,4-dihydro-2H-1,4-benzoxazin-6-amine hydrochloride

• ChemBase ID: 51804
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: c12cc(N)ccc2OCCN1.Cl
• Canonical SMILES: Nc1ccc2c(c1)NCCO2.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c9-6-1-2-8-7(5-6)10-3-4-11-8;/h1-2,5,10H,3-4,9H2;1H
• InChIKey: WEMJGEYUPNAXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-6-amine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-6-amine hydrochloride
• Synonyms: 3,4-Dihydro-2H-1,4-benzoxazin-6-amine hydrochloride

Database IDs

• MDL Number: MFCD16710277
• PubChem SID: 162056567
• PubChem CID: 18767345

CALCULATED PROPERTIES

• Acid pKa: 19.360388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05368773
• LogD (pH = 7.4): 0.28138423
• Log P: 0.2879018
• Molar Refractivity: 45.4464 cm^3
• Polarizability: 16.238014 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%