2-{2-[(tert-butoxy)carbonyl]-1,2-diazinan-1-yl}acetic acid

• ChemBase ID: 43217
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C(=O)(N1N(CC(=O)O)CCCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-12(13)8-9(14)15/h4-8H2,1-3H3,(H,14,15)
• InChIKey: MIWWHQRZCJRLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(tert-butoxy)carbonyl]-1,2-diazinan-1-yl}acetic acid
• IUPAC Traditional name: [2-(tert-butoxycarbonyl)-1,2-diazinan-1-yl]acetic acid
• Synonyms: 2-[2-(tert-Butoxycarbonyl)tetrahydro-1(2H)-pyridazinyl]acetic acid; [2-(tert-Butoxycarbonyl)tetrahydro-1(2H)-pyridazinyl]acetic acid; (Tetrahydro-2H-pyridazin-1-yl)acetic acid, N2-BOC protected

Database IDs

• CAS Number: 952183-19-6
• MDL Number: MFCD09817428
• PubChem SID: 162047980
• PubChem CID: 24213786

CALCULATED PROPERTIES

• Acid pKa: 4.2890563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6154889
• LogD (pH = 7.4): -2.351518
• Log P: 0.6197137
• Molar Refractivity: 61.5108 cm^3
• Polarizability: 24.190561 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%