methyl N-[(1R)-2-hydroxy-1,2,2-triphenylethyl]carbamate

• ChemBase ID: 145572
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: COC(=O)N[C@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: COC(=O)N[C@@H](C(c1ccccc1)(c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C22H21NO3/c1-26-21(24)23-20(17-11-5-2-6-12-17)22(25,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,25H,1H3,(H,23,24)/t20-/m1/s1
• InChIKey: XKZUAVPCBIFLIB-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(1R)-2-hydroxy-1,2,2-triphenylethyl]carbamate
• IUPAC Traditional name: methyl N-[(1R)-2-hydroxy-1,2,2-triphenylethyl]carbamate
• Synonyms: (R)-(+)-N-Carbomethoxy-2-amino-1,1,2-triphenylethanol; (R)-(+)-N-羧酸甲基-2-氨基-1,1,2-三苯基乙醇

Database IDs

• CAS Number: 352535-67-2
• MDL Number: MFCD03093536
• PubChem SID: 162239777; 24879398
• PubChem CID: 16217130

CALCULATED PROPERTIES

• Acid pKa: 12.704706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2005796
• LogD (pH = 7.4): 4.2005773
• Log P: 4.2005796
• Molar Refractivity: 100.5473 cm^3
• Polarizability: 39.398197 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: OHC(C6H5)2CH(C6H5)NHCO2CH3

DETAILS

Sigma Aldrich - 554413

Packaging
500 mg in glass bottle