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

• ChemBase ID: 278388
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N1(C(=O)COc2c1cccc2)CCCN.Cl
• Canonical SMILES: NCCCN1C(=O)COc2c1cccc2.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14;/h1-2,4-5H,3,6-8,12H2;1H
• InChIKey: FFMGXRVCWUDCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233468
• PubChem SID: 164334298
• PubChem CID: 54594873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1268399
• LogD (pH = 7.4): -2.4022052
• Log P: -0.11834406
• Molar Refractivity: 56.7562 cm^3
• Polarizability: 22.20681 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%