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352535-67-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:145572 http://www.chembase.cn/molecule-145572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
352535-67-2
MDL Number
MFCD03093536
PubChem SID
24879398
162239777
PubChem CID
16217130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554413 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.704706  H Acceptors
H Donor LogD (pH = 5.5) 4.2005796 
LogD (pH = 7.4) 4.2005773  Log P 4.2005796 
Molar Refractivity 100.5473 cm3 Polarizability 39.398197 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-203 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
OHC(C6H5)2CH(C6H5)NHCO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554413 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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