tert-butyl N-{1-[(2-hydroxyphenyl)(thiophen-2-yl)methyl]piperidin-4-yl}carbamate

• ChemBase ID: 142408
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)C(c1ccccc1O)c1cccs1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(c1ccccc1O)c1cccs1
• InChI: InChI=1S/C21H28N2O3S/c1-21(2,3)26-20(25)22-15-10-12-23(13-11-15)19(18-9-6-14-27-18)16-7-4-5-8-17(16)24/h4-9,14-15,19,24H,10-13H2,1-3H3,(H,22,25)
• InChIKey: UUMHTMZBVBXNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(2-hydroxyphenyl)(thiophen-2-yl)methyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(2-hydroxyphenyl)(thiophen-2-yl)methyl]piperidin-4-yl}carbamate
• Synonyms: tert-Butyl 1-[(2-hydroxyphenyl)(thiophen-2-yl)methyl]piperidin-4-yl-carbamate; 4-(Boc-amino)-1-[(2-hydroxyphenyl)(thiophen-2-yl)methyl]piperidine; 1-[(2-羟基苯基)(噻吩-2-基)甲基]哌啶-4-基-氨基甲酸叔丁酯; 4-(Boc-氨基)-1-[(2-羟基苯基)(噻吩-2-基)甲基]哌啶

Database IDs

• CAS Number: 870703-80-3
• MDL Number: MFCD07369765
• PubChem SID: 24883950; 162236638
• PubChem CID: 16217933

CALCULATED PROPERTIES

• Acid pKa: 8.162057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8955696
• LogD (pH = 7.4): 2.5008245
• Log P: 3.1466928
• Molar Refractivity: 108.0091 cm^3
• Polarizability: 42.129982 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H28N2O3S

DETAILS

Sigma Aldrich - 653403

Packaging
1, 5 g in glass bottle