2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 283316
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: N1(c2cc(ccc2OCC1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H10ClNO3/c11-7-1-2-9-8(5-7)12(3-4-15-9)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
• InChIKey: FRQKWAZYAVUMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD20501979
• PubChem SID: 180668847
• PubChem CID: 54595721

CALCULATED PROPERTIES

• Acid pKa: 3.6254923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.036638502
• LogD (pH = 7.4): -1.4998515
• Log P: 1.8341215
• Molar Refractivity: 55.8702 cm^3
• Polarizability: 21.25427 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%