3-(2-oxo-1,3-diazinan-1-yl)benzoic acid

• ChemBase ID: 285655
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)NCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1NCCCN1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c14-10(15)8-3-1-4-9(7-8)13-6-2-5-12-11(13)16/h1,3-4,7H,2,5-6H2,(H,12,16)(H,14,15)
• InChIKey: TWIMAQLGJSZRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,3-diazinan-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2-oxo-1,3-diazinan-1-yl)benzoic acid
• Synonyms: 3-(2-oxo-1,3-diazinan-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11870025
• PubChem SID: 180671186
• PubChem CID: 49966172

CALCULATED PROPERTIES

• Acid pKa: 3.9104955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0844101
• LogD (pH = 7.4): -2.6969666
• Log P: 0.5111705
• Molar Refractivity: 57.7629 cm^3
• Polarizability: 21.674242 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%