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

• ChemBase ID: 137983
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: C[C@@H](C(c1ccccc1)(c1ccccc1)O)N
• Canonical SMILES: C[C@@H](C(c1ccccc1)(c1ccccc1)O)N
• InChI: InChI=1S/C15H17NO/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,17H,16H2,1H3/t12-/m0/s1
• InChIKey: FMBMNSFOFOAIMZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1,1-diphenylpropan-1-ol
• IUPAC Traditional name: (2S)-2-amino-1,1-diphenylpropan-1-ol
• Synonyms: 1,1-Diphenyl-L-alaninol; (S)-(-)-2-Amino-1,1-diphenyl-1-propanol; (S)-2-Amino-1,1-diphenylpropan-1-ol; 1,1-二苯基-L-丙氨醇; (S)-(-)-2-氨基-1,1-二苯基-1-丙醇

Database IDs

• CAS Number: 78603-91-5
• MDL Number: MFCD00145253
• Beilstein Number: 3052863
• PubChem SID: 24846126; 24874692; 162232242
• PubChem CID: 681926

CALCULATED PROPERTIES

• Molar Refractivity: 69.6159 cm^3
• Polarizability: 27.63399 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.89562
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.56829673
• LogD (pH = 7.4): 0.52976304
• Log P: 2.3947766

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 100-103 °C
• Optical Rotation: [α]20/D -62±2°, c = 1.7% in ethanol; [α]20/D -90°, 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: ≥99.0% (sum of enantiomers, HPLC); 95+%; 99%
• Grade: puriss.
• Linear Formula: CH3CH(NH2)C(C6H5)2OH

DETAILS

Sigma Aldrich - 549479

Packaging
1 g in glass bottle
Legal Information
Product of Onyx Scientific, U.K.

Sigma Aldrich - 07950

Other Notes
Chiral modifier for BH3, used for enantioselective reduction of ketones1; Resolving agent for carboxylic acids