4-{[(tert-butoxy)carbonyl]amino}thiane-4-carboxylic acid

• ChemBase ID: 139620
• Molecular Formular: C11H19NO4S
• Molecular Mass: 261.33786
• Monoisotopic Mass: 261.10347909
• SMILES: CC(C)(C)OC(=O)NC1(CCSCC1)C(=O)O
• Canonical SMILES: O=C(NC1(CCSCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-11(8(13)14)4-6-17-7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: FTTKMOOFKYOPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}thiane-4-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]thiane-4-carboxylic acid
• Synonyms: 4-(Boc-amino)tetrahydrothiopyran-4-carboxylic acid; 4-N-BOC-AMINO-4-CARBOXYTETRAHYDROTHIOPYRAN; 4-N-Boc-氨基-4-羧基四氢硫代吡喃

Database IDs

• CAS Number: 108329-81-3
• MDL Number: MFCD02683142
• PubChem SID: 162233868; 24884660
• PubChem CID: 1268222

CALCULATED PROPERTIES

• Acid pKa: 3.9364083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14519371
• LogD (pH = 7.4): -1.768972
• Log P: 1.4254292
• Molar Refractivity: 65.3693 cm^3
• Polarizability: 25.820915 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (TLC); 98%
• Empirical Formula (Hill Notation): C11H19NO4S

DETAILS

Sigma Aldrich - 66381

Packaging
1 g in poly tube