tert-butyl 3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 77697
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)OC(C)(C)C)CC=CC(C1)O
• Canonical SMILES: OC1C=CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-5,8,12H,6-7H2,1-3H3
• InChIKey: NICJOYHYEDFTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: tert-Butyl 3,6-dihydro-3-hydroxypyridine-1(2H)-carboxylate; 3-Hydroxy-1,2,3,6-tetrahydropyridine, N-BOC protected; tert-Butyl 5-hydroxy-5,6-dihydropyridine-1(2H)-carboxylate; 1-Boc-3-hydroxy-1,2,3,6-tetrahydropyridine; 1-Boc-3-羟基-1,2,3,6-四氢吡啶

Database IDs

• CAS Number: 224779-27-5
• MDL Number: MFCD04972246
• PubChem SID: 162042569
• PubChem CID: 17750131

CALCULATED PROPERTIES

• Acid pKa: 14.498385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8156704
• LogD (pH = 7.4): 0.8156703
• Log P: 0.8156704
• Molar Refractivity: 54.0006 cm^3
• Polarizability: 20.72616 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%