(2S)-2-amino-1,1,2-triphenylethan-1-ol

• ChemBase ID: 148448
• Molecular Formular: C20H19NO
• Molecular Mass: 289.37096
• Monoisotopic Mass: 289.14666423
• SMILES: c1ccc(cc1)[C@@H](C(c1ccccc1)(c1ccccc1)O)N
• Canonical SMILES: N[C@H](C(c1ccccc1)(c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C20H19NO/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,22H,21H2/t19-/m0/s1
• InChIKey: ZQNFUXDRYQQYAQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1,1,2-triphenylethan-1-ol
• IUPAC Traditional name: (2S)-2-amino-1,1,2-triphenylethanol
• Synonyms: (S)-(-)-2-Amino-1,1,2-triphenylethanol; (S)-(-)-2-氨基-1,1,2-三苯基乙醇

Database IDs

• CAS Number: 129704-13-8
• MDL Number: MFCD03093539
• PubChem SID: 162242623; 24879314
• PubChem CID: 1270113

CALCULATED PROPERTIES

• Acid pKa: 12.777573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85446894
• LogD (pH = 7.4): 2.1590276
• Log P: 3.7624416
• Molar Refractivity: 89.4799 cm^3
• Polarizability: 35.424744 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.)
• Optical Rotation: [α]20/D -236°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(NH2)C(OH)(C6H5)2

DETAILS

Sigma Aldrich - 553255

Packaging
1, 5 g in glass bottle