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

• ChemBase ID: 256294
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C1(=O)N(CC(=O)O)CCCN1
• Canonical SMILES: OC(=O)CN1CCCNC1=O
• InChI: InChI=1S/C6H10N2O3/c9-5(10)4-8-3-1-2-7-6(8)11/h1-4H2,(H,7,11)(H,9,10)
• InChIKey: NHANBRGFHLSHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686839
• PubChem SID: 164312204
• PubChem CID: 20620126

CALCULATED PROPERTIES

• Acid pKa: 3.8497899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9805114
• LogD (pH = 7.4): -4.565195
• Log P: -1.3263875
• Molar Refractivity: 36.8137 cm^3
• Polarizability: 14.077792 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): -0.322

Product Information

• Purity: 95%