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

• ChemBase ID: 141019
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: CC(C)(C)OC(=O)N1CC=CC[C@H]1C(=O)O
• Canonical SMILES: O=C(N1CC=CC[C@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-/m0/s1
• InChIKey: SSYLTDCVONDKNS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-3,6-dihydro-2H-pyridine-2-carboxylic acid
• Synonyms: (S)-N-Boc-1,2,3,6-tetrahydro-2-picolinic acid; (S)-N-Boc-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid; (S)-N-Boc-1,2,3,6-四氢-2-吡啶甲酸; (S)-N-Boc-1,2,3,6-四氢-2-吡啶羧酸

Database IDs

• CAS Number: 417726-36-4
• MDL Number: MFCD09265050
• Beilstein Number: 9049382
• PubChem SID: 162235255; 24885072
• PubChem CID: 11368145

CALCULATED PROPERTIES

• Acid pKa: 3.9936395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09098326
• LogD (pH = 7.4): -1.7381008
• Log P: 1.4246061
• Molar Refractivity: 58.623 cm^3
• Polarizability: 22.50623 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -4.0±2.0°, c = 1 in methylene chloride

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Optical Purity: enantiomeric ratio: ≥99.0:1.0
• Empirical Formula (Hill Notation): C11H17NO4

DETAILS

Sigma Aldrich - 670286

Packaging
1 g in poly bottle
250 mg in poly bottle