(2S)-2-amino-2-(4-tert-butylphenyl)ethan-1-ol

• ChemBase ID: 140765
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: CC(C)(C)c1ccc(cc1)[C@@H](CO)N
• Canonical SMILES: OC[C@H](c1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C12H19NO/c1-12(2,3)10-6-4-9(5-7-10)11(13)8-14/h4-7,11,14H,8,13H2,1-3H3/t11-/m1/s1
• InChIKey: TXUFIGBVDCUITR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(4-tert-butylphenyl)ethan-1-ol
• IUPAC Traditional name: (2S)-2-amino-2-(4-tert-butylphenyl)ethanol
• Synonyms: (S)-(+)-2-Amino-2-(4-tert-butylphenyl)ethanol; (S)-(+)-2-氨基-2-(4-叔丁基苯基)乙醇

Database IDs

• CAS Number: 191109-50-9
• MDL Number: MFCD08705240
• PubChem SID: 24884781; 162235005
• PubChem CID: 16218166

CALCULATED PROPERTIES

• Acid pKa: 15.046662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9286797
• LogD (pH = 7.4): 0.2626157
• Log P: 2.0137355
• Molar Refractivity: 59.1598 cm^3
• Polarizability: 23.46416 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H19NO

DETAILS

Sigma Aldrich - 666130

Packaging
1 g in glass bottle
250 mg in glass bottle