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

• ChemBase ID: 43218
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCC1)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCCCN1C(c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-12-8-7-11-18(19)14(15(20)21)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: RLHAFQHEBBLIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952183-20-9
• MDL Number: MFCD09817429
• PubChem SID: 162047981
• PubChem CID: 24213787

CALCULATED PROPERTIES

• Acid pKa: 4.183738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2212777
• LogD (pH = 7.4): -0.48883832
• Log P: 2.556143
• Molar Refractivity: 85.8687 cm^3
• Polarizability: 33.712543 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• 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%