(2S)-2-amino-1,1,3-triphenylpropan-1-ol

• ChemBase ID: 145007
• Molecular Formular: C21H21NO
• Molecular Mass: 303.39754
• Monoisotopic Mass: 303.1623143
• SMILES: c1ccc(cc1)C[C@@H](C(c1ccccc1)(c1ccccc1)O)N
• Canonical SMILES: N[C@H](C(c1ccccc1)(c1ccccc1)O)Cc1ccccc1
• InChI: InChI=1S/C21H21NO/c22-20(16-17-10-4-1-5-11-17)21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16,22H2/t20-/m0/s1
• InChIKey: KBXBDYRXZGBOIH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1,1,3-triphenylpropan-1-ol
• IUPAC Traditional name: (2S)-2-amino-1,1,3-triphenylpropan-1-ol
• Synonyms: (S)-(-)-2-Amino-1,1,3-triphenyl-1-propanol; (S)-(-)-2-氨基-1,1,3-三苯基-1-丙醇

Database IDs

• CAS Number: 79868-78-3
• MDL Number: MFCD02684325
• PubChem SID: 162239217; 24879402
• PubChem CID: 7023048

CALCULATED PROPERTIES

• Acid pKa: 12.875298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0911945
• LogD (pH = 7.4): 2.205274
• Log P: 4.051103
• Molar Refractivity: 94.2349 cm^3
• Polarizability: 37.194054 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-144 °C(lit.)
• Optical Rotation: [α]20/D -83°, 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: 98%
• Linear Formula: C6H5CH2CH(NH2)C(C6H5)2OH

DETAILS

Sigma Aldrich - 554464

Packaging
1, 5 g in glass bottle