N-(pentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride

• ChemBase ID: 266488
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)NC(CC)CC.Cl
• Canonical SMILES: CCC(NC(=O)C1CNc2c(O1)cccc2)CC.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-3-10(4-2)16-14(17)13-9-15-11-7-5-6-8-12(11)18-13;/h5-8,10,13,15H,3-4,9H2,1-2H3,(H,16,17);1H
• InChIKey: HIEYOMFPTOQAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(pentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride
• Synonyms: N-(pentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16040012
• PubChem SID: 164322398
• PubChem CID: 47002714

CALCULATED PROPERTIES

• Acid pKa: 14.602972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0263102
• LogD (pH = 7.4): 2.0417283
• Log P: 2.0419285
• Molar Refractivity: 71.5102 cm^3
• Polarizability: 27.356356 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%