1-[(tert-butoxy)carbonyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid

• ChemBase ID: 39360
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1CN(CC(=C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC=C(C1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h5H,4,6-7H2,1-3H3,(H,13,14)
• InChIKey: KKHQYUPHBPYITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5,6-dihydro-2H-pyridine-3-carboxylic acid
• Synonyms: Boc-guvacine; 1-Boc-1,2,5,6-tetrahydropyridine-3-carboxylic acid; 1-(tert-Butoxycarbonyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 86447-11-2
• MDL Number: MFCD11519232; MFCD02682419
• PubChem SID: 161002667
• PubChem CID: 13032569

CALCULATED PROPERTIES

• Acid pKa: 4.5018387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13127469
• LogD (pH = 7.4): -1.6377736
• Log P: 1.1697204
• Molar Refractivity: 58.7923 cm^3
• Polarizability: 22.50623 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%