(1S)-2-(tert-butylamino)-1-phenylethan-1-ol

• ChemBase ID: 146186
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: CC(C)(C)NC[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CNC(C)(C)C
• InChI: InChI=1S/C12H19NO/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10/h4-8,11,13-14H,9H2,1-3H3/t11-/m1/s1
• InChIKey: NRVOOKOHYKJCPB-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(tert-butylamino)-1-phenylethan-1-ol
• IUPAC Traditional name: (1S)-2-(tert-butylamino)-1-phenylethanol
• Synonyms: (S)-(+)-2-tert-Butylamino-1-phenylethanol; (S)-(+)-2-叔丁基氨基-1-苯基乙醇

Database IDs

• CAS Number: 14467-32-4
• MDL Number: MFCD03094057
• PubChem SID: 162240385; 24879241
• PubChem CID: 11535732

CALCULATED PROPERTIES

• Acid pKa: 14.12001
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2411743
• LogD (pH = 7.4): -0.29753575
• Log P: 1.9552194
• Molar Refractivity: 59.0741 cm^3
• Polarizability: 23.54526 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C(lit.)
• Optical Rotation: [α]20/D +80°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: C6H5CH(OH)CH2NHC(CH3)3

DETAILS

Sigma Aldrich - 551961

Packaging
1, 5 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.